REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bk1_1_A DATA FIRST_RESID 5 DATA SEQUENCE GPQDHVEIIP LGGXGEIGKN ITVFRFRDEI FVLDGGLAFP EEGXPGVDLL DATA SEQUENCE IPRVDYLIEH RHKIKAWVLT HGHEDHIGGL PFLLPXIFGK ESPVPIYGAR DATA SEQUENCE LTLGLLRGKL EEFGLRPGAF NLKEISPDDR IQVGRYFTLD LFRXTHSIPD DATA SEQUENCE NSGVVIRTPI GTIVHTGDFK LDPTPIDGKV SHLAKVAQAG AEGVLLLIAD DATA SEQUENCE ATNAERPGYT PSEXEIAKEL DRVIGRAPGR VFVTTFASHI HRIQSVIWAA DATA SEQUENCE EKYGRKVAXE GRSXLKFSRI ALELGYLKVK DRLYTLEEVK DLPDHQVLIL DATA SEQUENCE ATGSQGQPXS VLHRLAFEGH AKXAIKPGDT VILSSSPIPG NEEAVNRVIN DATA SEQUENCE RLYALGAYVL YPPTYKVHAS GHASQEELKL ILNLTTPRFF LPWHGEVRHQ DATA SEQUENCE XNFKWLAESX SRPPEKTLIG ENGAVYRLTR ETFEKVGEVP HGVLYVDGLG DATA SEQUENCE VGDITEEILA DRRHXAEEGL VVITALAGED PVVEVVSRGF VKAGERLLGE DATA SEQUENCE VRRXALEALK NGVREKKPLE RIRDDIYYPV KKFLKKATGR DPXILPVVIE DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.939 174.900 0.066 0.000 0.946 5 G CA 0.000 45.135 45.100 0.058 0.000 0.502 6 P HA 0.132 nan 4.420 nan 0.000 0.209 6 P C 1.454 178.808 177.300 0.090 0.000 1.203 6 P CA 0.967 64.103 63.100 0.059 0.000 0.916 6 P CB -0.069 31.649 31.700 0.030 0.000 0.763 7 Q N 0.316 120.121 119.800 0.008 0.000 2.449 7 Q HA -0.091 4.249 4.340 0.000 0.000 0.214 7 Q C -0.290 175.549 176.000 -0.269 0.000 0.986 7 Q CA 0.983 56.712 55.803 -0.123 0.000 0.893 7 Q CB -0.883 27.767 28.738 -0.147 0.000 0.940 7 Q HN 0.449 nan 8.270 nan 0.000 0.477 8 D N 1.759 122.133 120.400 -0.043 0.000 2.441 8 D HA 0.207 4.847 4.640 0.000 0.000 0.221 8 D C -0.277 176.123 176.300 0.167 0.000 1.156 8 D CA 0.055 54.092 54.000 0.061 0.000 0.896 8 D CB 0.014 40.913 40.800 0.165 0.000 1.028 8 D HN 0.302 nan 8.370 nan 0.000 0.509 9 H N -2.016 117.093 119.070 0.064 0.000 3.139 9 H HA 0.410 4.966 4.556 0.000 0.000 0.325 9 H C -1.776 173.650 175.328 0.163 0.000 1.146 9 H CA -0.988 55.131 56.048 0.119 0.000 1.351 9 H CB -0.073 29.706 29.762 0.028 0.000 2.005 9 H HN -0.064 nan 8.280 nan 0.000 0.517 10 V N 2.899 123.051 119.914 0.397 0.000 2.481 10 V HA 0.276 4.396 4.120 0.000 0.000 0.286 10 V C 0.115 176.428 176.094 0.365 0.000 1.042 10 V CA -0.503 62.055 62.300 0.430 0.000 0.928 10 V CB 1.454 33.563 31.823 0.476 0.000 0.986 10 V HN 0.810 nan 8.190 nan 0.000 0.462 11 E N 4.551 124.925 120.200 0.290 0.000 2.166 11 E HA 0.532 4.882 4.350 0.000 0.000 0.275 11 E C -1.138 175.490 176.600 0.048 0.000 0.941 11 E CA -0.482 56.019 56.400 0.168 0.000 0.784 11 E CB 2.473 32.235 29.700 0.104 0.000 1.115 11 E HN 0.503 nan 8.360 nan 0.000 0.399 12 I N 4.481 125.052 120.570 0.001 0.000 2.382 12 I HA 0.358 4.528 4.170 0.000 0.000 0.286 12 I C -0.306 175.698 176.117 -0.187 0.000 1.002 12 I CA -0.488 60.678 61.300 -0.224 0.000 1.135 12 I CB 1.042 38.974 38.000 -0.113 0.000 1.288 12 I HN 0.332 nan 8.210 nan 0.000 0.448 13 I N 8.247 128.593 120.570 -0.373 0.000 2.437 13 I HA 0.338 4.508 4.170 0.000 0.000 0.279 13 I C -2.586 173.343 176.117 -0.314 0.000 1.028 13 I CA -1.881 59.206 61.300 -0.354 0.000 1.142 13 I CB 1.619 39.291 38.000 -0.545 0.000 1.266 13 I HN 0.194 nan 8.210 nan 0.000 0.461 14 P HA 0.294 nan 4.420 nan 0.000 0.287 14 P C 0.274 177.510 177.300 -0.107 0.000 1.281 14 P CA -0.184 62.849 63.100 -0.111 0.000 0.781 14 P CB 1.163 32.866 31.700 0.005 0.000 0.903 15 L N 1.758 122.940 121.223 -0.069 0.000 2.731 15 L HA 0.474 4.814 4.340 0.000 0.000 0.240 15 L C 0.948 177.824 176.870 0.010 0.000 1.120 15 L CA 0.148 54.970 54.840 -0.031 0.000 0.913 15 L CB 0.333 42.381 42.059 -0.018 0.000 1.213 15 L HN 0.535 nan 8.230 nan 0.000 0.515 16 G N -1.244 107.569 108.800 0.023 0.000 2.616 16 G HA2 0.498 4.458 3.960 0.000 0.000 0.294 16 G HA3 0.498 4.458 3.960 0.000 0.000 0.294 16 G C -0.638 174.305 174.900 0.071 0.000 1.489 16 G CA -0.024 45.092 45.100 0.027 0.000 0.836 16 G HN 0.172 nan 8.290 nan 0.000 0.527 20 E N -0.432 119.738 120.200 -0.050 0.000 2.429 20 E HA 0.566 4.916 4.350 0.000 0.000 0.280 20 E C -1.699 174.799 176.600 -0.170 0.000 1.068 20 E CA -1.148 55.213 56.400 -0.065 0.000 0.837 20 E CB 0.987 30.655 29.700 -0.053 0.000 1.357 20 E HN 0.016 nan 8.360 nan 0.000 0.455 21 I N 1.383 121.857 120.570 -0.161 0.000 2.405 21 I HA 0.653 4.823 4.170 0.000 0.000 0.280 21 I C -0.009 175.981 176.117 -0.212 0.000 1.027 21 I CA -0.166 60.958 61.300 -0.293 0.000 1.161 21 I CB 0.961 38.868 38.000 -0.156 0.000 1.300 21 I HN 0.822 nan 8.210 nan 0.000 0.463 22 G N 4.702 113.328 108.800 -0.290 0.000 2.353 22 G HA2 0.091 4.051 3.960 0.000 0.000 0.308 22 G HA3 0.091 4.051 3.960 0.000 0.000 0.308 22 G C -0.543 174.253 174.900 -0.173 0.000 1.418 22 G CA -0.789 44.202 45.100 -0.181 0.000 0.966 22 G HN 0.772 nan 8.290 nan 0.000 0.638 23 K N -0.139 120.166 120.400 -0.158 0.000 3.540 23 K HA -0.249 4.071 4.320 0.000 0.000 0.274 23 K C -0.231 176.324 176.600 -0.076 0.000 0.890 23 K CA 1.370 57.584 56.287 -0.120 0.000 0.701 23 K CB -1.789 30.648 32.500 -0.105 0.000 1.523 23 K HN 0.514 nan 8.250 nan 0.000 0.450 24 N N 1.276 119.906 118.700 -0.117 0.000 2.497 24 N HA 0.359 5.099 4.740 0.000 0.000 0.268 24 N C -0.112 175.453 175.510 0.092 0.000 1.171 24 N CA 0.242 53.302 53.050 0.017 0.000 0.948 24 N CB 1.065 39.534 38.487 -0.030 0.000 1.069 24 N HN 0.567 nan 8.380 nan 0.000 0.460 25 I N 0.783 121.432 120.570 0.131 0.000 2.731 25 I HA 0.118 4.288 4.170 0.000 0.000 0.286 25 I C -1.534 174.597 176.117 0.023 0.000 1.421 25 I CA -0.259 61.110 61.300 0.115 0.000 1.071 25 I CB 1.621 39.700 38.000 0.131 0.000 1.375 25 I HN 0.267 nan 8.210 nan 0.000 0.425 26 T N 6.440 120.964 114.554 -0.049 0.000 2.881 26 T HA 0.527 4.877 4.350 0.000 0.000 0.290 26 T C -0.781 173.690 174.700 -0.381 0.000 1.000 26 T CA -0.462 61.503 62.100 -0.224 0.000 0.978 26 T CB 2.089 70.819 68.868 -0.230 0.000 0.997 26 T HN 0.266 nan 8.240 nan 0.000 0.443 27 V N 3.829 123.443 119.914 -0.500 0.000 2.427 27 V HA 0.591 4.711 4.120 0.000 0.000 0.286 27 V C -0.840 174.817 176.094 -0.728 0.000 1.034 27 V CA -0.718 61.284 62.300 -0.497 0.000 0.893 27 V CB 0.734 32.362 31.823 -0.325 0.000 0.982 27 V HN 0.769 nan 8.190 nan 0.000 0.452 28 F N 3.762 123.332 119.950 -0.633 0.000 2.495 28 F HA 0.785 5.312 4.527 0.000 0.000 0.327 28 F C 0.216 175.877 175.800 -0.232 0.000 1.103 28 F CA -0.582 57.077 58.000 -0.568 0.000 0.949 28 F CB 1.871 40.161 39.000 -1.182 0.000 1.142 28 F HN 0.365 nan 8.300 nan 0.000 0.457 29 R N 2.790 123.457 120.500 0.278 0.000 2.626 29 R HA 0.582 4.922 4.340 0.000 0.000 0.274 29 R C -2.417 174.185 176.300 0.504 0.000 1.031 29 R CA -0.644 55.701 56.100 0.409 0.000 0.898 29 R CB 1.700 32.117 30.300 0.196 0.000 1.222 29 R HN 0.619 nan 8.270 nan 0.000 0.455 30 F N 5.048 125.148 119.950 0.251 0.000 2.579 30 F HA 0.466 4.993 4.527 0.000 0.000 0.325 30 F C 0.382 175.996 175.800 -0.311 0.000 1.162 30 F CA -0.176 57.725 58.000 -0.165 0.000 0.946 30 F CB 0.943 39.641 39.000 -0.503 0.000 1.211 30 F HN 0.864 nan 8.300 nan 0.000 0.447 31 R N 1.784 121.796 120.500 -0.814 0.000 3.950 31 R HA -0.272 4.068 4.340 0.000 0.000 0.351 31 R C -0.327 175.868 176.300 -0.174 0.000 0.245 31 R CA 1.969 57.739 56.100 -0.550 0.000 1.155 31 R CB -1.055 28.869 30.300 -0.628 0.000 0.980 31 R HN 0.597 nan 8.270 nan 0.000 0.569 32 D N 1.891 122.287 120.400 -0.007 0.000 2.501 32 D HA 0.185 4.825 4.640 0.000 0.000 0.226 32 D C -0.684 175.743 176.300 0.211 0.000 1.198 32 D CA 0.381 54.436 54.000 0.092 0.000 0.830 32 D CB 0.335 41.195 40.800 0.100 0.000 1.014 32 D HN 0.221 nan 8.370 nan 0.000 0.496 33 E N 0.536 120.921 120.200 0.310 0.000 2.210 33 E HA 0.527 4.877 4.350 0.000 0.000 0.266 33 E C -0.230 176.647 176.600 0.462 0.000 0.883 33 E CA -0.545 56.098 56.400 0.405 0.000 0.761 33 E CB 2.686 32.704 29.700 0.529 0.000 1.156 33 E HN 0.006 nan 8.360 nan 0.000 0.412 34 I N 2.967 123.759 120.570 0.370 0.000 2.740 34 I HA 0.528 4.698 4.170 0.000 0.000 0.303 34 I C -0.785 175.520 176.117 0.312 0.000 1.044 34 I CA -1.117 60.366 61.300 0.304 0.000 1.064 34 I CB 1.379 39.489 38.000 0.185 0.000 1.249 34 I HN 0.489 nan 8.210 nan 0.000 0.433 35 F N 3.913 123.884 119.950 0.035 0.000 2.601 35 F HA 0.817 5.344 4.527 0.000 0.000 0.309 35 F C -1.818 173.902 175.800 -0.133 0.000 1.089 35 F CA -0.844 57.119 58.000 -0.061 0.000 0.940 35 F CB 1.187 40.112 39.000 -0.125 0.000 1.273 35 F HN 0.038 nan 8.300 nan 0.000 0.450 36 V N 3.887 123.678 119.914 -0.204 0.000 2.581 36 V HA 0.497 4.617 4.120 0.000 0.000 0.303 36 V C -0.943 175.046 176.094 -0.175 0.000 1.041 36 V CA -0.764 61.224 62.300 -0.520 0.000 0.907 36 V CB 1.655 32.673 31.823 -1.342 0.000 0.994 36 V HN 0.814 nan 8.190 nan 0.000 0.442 37 L N 4.779 125.975 121.223 -0.045 0.000 2.277 37 L HA 0.643 4.983 4.340 0.000 0.000 0.284 37 L C -0.347 176.664 176.870 0.234 0.000 1.028 37 L CA 0.598 55.531 54.840 0.155 0.000 0.835 37 L CB -0.186 41.946 42.059 0.121 0.000 1.215 37 L HN 0.808 nan 8.230 nan 0.000 0.425 38 D N 3.268 123.923 120.400 0.425 0.000 10.448 38 D HA -0.130 4.510 4.640 0.000 0.000 0.360 38 D C -0.005 176.641 176.300 0.578 0.000 3.024 38 D CA 1.372 55.645 54.000 0.455 0.000 2.424 38 D CB -0.281 40.741 40.800 0.369 0.000 1.149 38 D HN 0.922 nan 8.370 nan 0.000 1.024 39 G N -0.144 108.856 108.800 0.332 0.000 3.982 39 G HA2 0.595 4.555 3.960 0.000 0.000 0.274 39 G HA3 0.595 4.555 3.960 0.000 0.000 0.274 39 G C 0.173 175.115 174.900 0.070 0.000 1.847 39 G CA 0.318 45.572 45.100 0.257 0.000 0.608 39 G HN 0.572 nan 8.290 nan 0.000 0.407 40 G N 0.006 108.823 108.800 0.028 0.000 2.543 40 G HA2 0.779 4.739 3.960 0.000 0.000 0.290 40 G HA3 0.779 4.739 3.960 0.000 0.000 0.290 40 G C 0.016 174.876 174.900 -0.068 0.000 1.310 40 G CA -0.395 44.679 45.100 -0.043 0.000 1.025 40 G HN 1.075 nan 8.290 nan 0.000 0.502 41 L N -2.769 118.380 121.223 -0.123 0.000 2.267 41 L HA 0.999 5.339 4.340 0.000 0.000 0.264 41 L C -0.021 176.694 176.870 -0.258 0.000 1.021 41 L CA -1.674 53.059 54.840 -0.177 0.000 0.861 41 L CB 1.369 43.318 42.059 -0.184 0.000 1.443 41 L HN 0.818 nan 8.230 nan 0.000 0.475 42 A N -0.200 122.456 122.820 -0.273 0.000 2.449 42 A HA 0.804 5.124 4.320 0.000 0.000 0.302 42 A C -1.284 176.167 177.584 -0.221 0.000 1.048 42 A CA -0.333 51.566 52.037 -0.230 0.000 0.708 42 A CB 0.643 19.574 19.000 -0.115 0.000 1.274 42 A HN 0.501 nan 8.150 nan 0.000 0.410 43 F N 2.624 122.620 119.950 0.078 0.000 2.389 43 F HA 0.485 5.012 4.527 0.000 0.000 0.337 43 F C -1.544 174.297 175.800 0.069 0.000 1.112 43 F CA -1.760 56.294 58.000 0.090 0.000 1.192 43 F CB 0.905 39.987 39.000 0.138 0.000 1.185 43 F HN 0.335 nan 8.300 nan 0.000 0.552 44 P HA 0.138 nan 4.420 nan 0.000 0.284 44 P C -0.976 176.411 177.300 0.145 0.000 1.253 44 P CA -0.517 62.686 63.100 0.173 0.000 0.800 44 P CB 1.300 33.091 31.700 0.152 0.000 0.961 45 E N 2.630 122.898 120.200 0.114 0.000 2.349 45 E HA 0.173 4.523 4.350 0.000 0.000 0.262 45 E C -0.297 176.334 176.600 0.053 0.000 1.088 45 E CA -0.554 55.897 56.400 0.084 0.000 0.899 45 E CB 0.962 30.708 29.700 0.077 0.000 1.044 45 E HN 0.420 nan 8.360 nan 0.000 0.420 46 E N 0.135 120.355 120.200 0.034 0.000 2.442 46 E HA 0.303 4.653 4.350 0.000 0.000 0.260 46 E C 0.490 177.094 176.600 0.007 0.000 1.148 46 E CA 0.962 57.364 56.400 0.004 0.000 0.976 46 E CB 0.250 29.953 29.700 0.006 0.000 0.967 46 E HN 0.806 nan 8.360 nan 0.000 0.454 50 G N -0.359 108.426 108.800 -0.025 0.000 2.363 50 G HA2 -0.234 3.726 3.960 0.000 0.000 0.238 50 G HA3 -0.234 3.726 3.960 0.000 0.000 0.238 50 G C 0.024 174.929 174.900 0.008 0.000 1.062 50 G CA 0.064 45.155 45.100 -0.014 0.000 0.629 50 G HN 0.714 nan 8.290 nan 0.000 0.514 51 V N 2.324 122.250 119.914 0.020 0.000 2.470 51 V HA 0.321 4.441 4.120 0.000 0.000 0.276 51 V C 1.046 177.186 176.094 0.078 0.000 1.040 51 V CA 0.535 62.874 62.300 0.065 0.000 1.008 51 V CB 1.529 33.418 31.823 0.109 0.000 0.990 51 V HN 0.310 nan 8.190 nan 0.000 0.477 52 D N 3.454 123.904 120.400 0.083 0.000 2.216 52 D HA 0.194 4.834 4.640 0.000 0.000 0.208 52 D C 0.143 176.530 176.300 0.145 0.000 0.960 52 D CA 0.978 55.041 54.000 0.106 0.000 0.861 52 D CB 0.659 41.520 40.800 0.102 0.000 0.985 52 D HN 0.535 nan 8.370 nan 0.000 0.493 53 L N -2.519 118.755 121.223 0.086 0.000 2.869 53 L HA 0.439 4.779 4.340 0.000 0.000 0.265 53 L C -1.735 175.088 176.870 -0.077 0.000 1.011 53 L CA -1.021 53.840 54.840 0.035 0.000 0.913 53 L CB 1.584 43.657 42.059 0.024 0.000 1.490 53 L HN -0.322 nan 8.230 nan 0.000 0.410 54 L N 2.368 123.509 121.223 -0.136 0.000 2.334 54 L HA 0.815 5.155 4.340 0.000 0.000 0.276 54 L C -0.406 176.314 176.870 -0.251 0.000 1.014 54 L CA -0.823 53.876 54.840 -0.235 0.000 0.815 54 L CB 1.878 43.803 42.059 -0.223 0.000 1.268 54 L HN 0.828 nan 8.230 nan 0.000 0.428 55 I N -0.449 119.951 120.570 -0.282 0.000 2.828 55 I HA 0.663 4.833 4.170 0.000 0.000 0.302 55 I C -2.772 173.247 176.117 -0.163 0.000 1.101 55 I CA -2.720 58.456 61.300 -0.207 0.000 1.031 55 I CB 2.385 40.245 38.000 -0.233 0.000 1.231 55 I HN 0.248 nan 8.210 nan 0.000 0.427 56 P HA 0.286 nan 4.420 nan 0.000 0.275 56 P C -1.142 176.140 177.300 -0.030 0.000 1.228 56 P CA -0.280 62.791 63.100 -0.048 0.000 0.786 56 P CB 0.520 32.221 31.700 0.002 0.000 0.927 57 R N 1.337 121.823 120.500 -0.024 0.000 2.340 57 R HA 0.264 4.604 4.340 0.000 0.000 0.300 57 R C 0.176 176.495 176.300 0.032 0.000 1.069 57 R CA -0.434 55.662 56.100 -0.007 0.000 0.984 57 R CB 0.498 30.787 30.300 -0.017 0.000 1.003 57 R HN 0.332 nan 8.270 nan 0.000 0.459 58 V N -0.228 119.710 119.914 0.040 0.000 2.802 58 V HA 0.176 4.296 4.120 0.000 0.000 0.350 58 V C 0.155 176.283 176.094 0.057 0.000 1.233 58 V CA -0.487 61.852 62.300 0.064 0.000 1.337 58 V CB 0.597 32.469 31.823 0.082 0.000 1.497 58 V HN 0.576 nan 8.190 nan 0.000 0.616 59 D N 1.008 121.441 120.400 0.056 0.000 2.116 59 D HA -0.220 4.420 4.640 0.000 0.000 0.193 59 D C 1.579 177.898 176.300 0.032 0.000 0.998 59 D CA 2.167 56.185 54.000 0.030 0.000 0.836 59 D CB -0.212 40.608 40.800 0.034 0.000 0.951 59 D HN 0.658 nan 8.370 nan 0.000 0.449 60 Y N 0.970 121.260 120.300 -0.017 0.000 2.207 60 Y HA -0.169 4.381 4.550 0.000 0.000 0.287 60 Y C 2.112 178.035 175.900 0.038 0.000 1.156 60 Y CA 1.358 59.473 58.100 0.025 0.000 1.182 60 Y CB -0.178 38.320 38.460 0.064 0.000 0.979 60 Y HN -0.043 nan 8.280 nan 0.000 0.521 61 L N -0.765 120.535 121.223 0.128 0.000 2.179 61 L HA -0.148 4.192 4.340 0.000 0.000 0.208 61 L C 2.253 179.072 176.870 -0.086 0.000 1.096 61 L CA 0.829 55.685 54.840 0.027 0.000 0.779 61 L CB -0.362 41.702 42.059 0.010 0.000 0.922 61 L HN 0.245 nan 8.230 nan 0.000 0.443 62 I N -0.152 120.362 120.570 -0.094 0.000 2.315 62 I HA -0.273 3.897 4.170 0.000 0.000 0.248 62 I C 2.575 178.605 176.117 -0.145 0.000 1.117 62 I CA 1.309 62.540 61.300 -0.114 0.000 1.404 62 I CB -0.184 37.771 38.000 -0.075 0.000 1.071 62 I HN 0.349 nan 8.210 nan 0.000 0.419 63 E N 0.436 120.486 120.200 -0.250 0.000 2.112 63 E HA -0.178 4.172 4.350 0.000 0.000 0.190 63 E C 1.253 177.580 176.600 -0.455 0.000 0.979 63 E CA 0.905 57.066 56.400 -0.399 0.000 0.814 63 E CB 0.180 29.515 29.700 -0.608 0.000 0.762 63 E HN 0.550 nan 8.360 nan 0.000 0.460 64 H N 0.276 119.230 119.070 -0.195 0.000 2.507 64 H HA 0.182 4.738 4.556 0.000 0.000 0.294 64 H C 1.277 176.600 175.328 -0.010 0.000 1.064 64 H CA 0.058 56.019 56.048 -0.145 0.000 1.138 64 H CB 0.284 29.853 29.762 -0.321 0.000 1.515 64 H HN 0.224 nan 8.280 nan 0.000 0.547 65 R N -0.008 120.541 120.500 0.081 0.000 2.119 65 R HA -0.213 4.127 4.340 0.000 0.000 0.246 65 R C 1.869 178.330 176.300 0.269 0.000 1.146 65 R CA 1.494 57.685 56.100 0.152 0.000 0.962 65 R CB -0.661 29.701 30.300 0.102 0.000 0.863 65 R HN 0.324 nan 8.270 nan 0.000 0.442 66 H N 1.702 120.869 119.070 0.161 0.000 2.422 66 H HA -0.059 4.497 4.556 0.000 0.000 0.298 66 H C 1.158 176.584 175.328 0.163 0.000 1.098 66 H CA 1.548 57.690 56.048 0.158 0.000 1.315 66 H CB 0.203 30.032 29.762 0.111 0.000 1.382 66 H HN 0.279 nan 8.280 nan 0.000 0.523 67 K N 0.272 120.842 120.400 0.283 0.000 2.459 67 K HA 0.113 4.433 4.320 0.000 0.000 0.193 67 K C 0.557 177.285 176.600 0.213 0.000 1.030 67 K CA 0.009 56.440 56.287 0.239 0.000 1.026 67 K CB 0.611 33.228 32.500 0.195 0.000 0.809 67 K HN 0.224 nan 8.250 nan 0.000 0.504 68 I N 2.670 123.372 120.570 0.220 0.000 2.494 68 I HA -0.036 4.134 4.170 0.000 0.000 0.289 68 I C 1.007 177.255 176.117 0.218 0.000 1.106 68 I CA 0.052 61.497 61.300 0.241 0.000 1.369 68 I CB 0.633 38.833 38.000 0.333 0.000 1.410 68 I HN -0.088 nan 8.210 nan 0.000 0.523 69 K N 5.141 125.678 120.400 0.230 0.000 2.361 69 K HA 0.459 4.779 4.320 0.000 0.000 0.194 69 K C 0.162 176.891 176.600 0.215 0.000 1.032 69 K CA 0.119 56.524 56.287 0.196 0.000 1.048 69 K CB 0.659 33.285 32.500 0.211 0.000 0.842 69 K HN 0.719 nan 8.250 nan 0.000 0.526 70 A N -0.088 122.893 122.820 0.268 0.000 2.569 70 A HA 0.466 4.786 4.320 0.000 0.000 0.292 70 A C -2.115 175.699 177.584 0.383 0.000 1.032 70 A CA -0.818 51.415 52.037 0.328 0.000 0.669 70 A CB 0.692 19.896 19.000 0.340 0.000 1.290 70 A HN 0.139 nan 8.150 nan 0.000 0.422 71 W N 1.991 123.452 121.300 0.270 0.000 2.683 71 W HA 0.614 5.274 4.660 -0.000 0.000 0.329 71 W C -1.728 174.938 176.519 0.246 0.000 1.037 71 W CA -0.653 56.842 57.345 0.250 0.000 1.232 71 W CB 1.919 31.489 29.460 0.182 0.000 1.390 71 W HN 0.618 nan 8.180 nan 0.000 0.465 72 V N 7.172 127.425 119.914 0.565 0.000 2.448 72 V HA 0.447 4.567 4.120 0.000 0.000 0.295 72 V C -0.057 176.247 176.094 0.349 0.000 1.025 72 V CA -0.809 61.713 62.300 0.371 0.000 0.859 72 V CB 1.698 33.622 31.823 0.169 0.000 0.988 72 V HN 0.320 nan 8.190 nan 0.000 0.431 73 L N 4.129 125.490 121.223 0.231 0.000 2.313 73 L HA 0.442 4.782 4.340 0.000 0.000 0.283 73 L C 1.399 178.324 176.870 0.093 0.000 1.013 73 L CA -0.421 54.514 54.840 0.159 0.000 0.816 73 L CB 1.899 44.005 42.059 0.079 0.000 1.236 73 L HN 0.825 nan 8.230 nan 0.000 0.419 74 T N -2.631 111.986 114.554 0.105 0.000 2.985 74 T HA 0.031 4.381 4.350 0.000 0.000 0.266 74 T C 0.516 175.315 174.700 0.165 0.000 1.076 74 T CA 0.760 62.918 62.100 0.096 0.000 1.135 74 T CB -0.162 68.779 68.868 0.121 0.000 0.890 74 T HN 0.766 nan 8.240 nan 0.000 0.480 75 H N -2.579 116.428 119.070 -0.105 0.000 2.904 75 H HA 0.401 4.957 4.556 0.000 0.000 0.290 75 H C 0.487 175.746 175.328 -0.115 0.000 1.437 75 H CA -0.603 55.353 56.048 -0.154 0.000 1.147 75 H CB 0.913 30.538 29.762 -0.228 0.000 1.824 75 H HN 0.065 nan 8.280 nan 0.000 0.505 76 G N -0.265 108.434 108.800 -0.167 0.000 3.262 76 G HA2 0.040 4.000 3.960 0.000 0.000 0.228 76 G HA3 0.040 4.000 3.960 0.000 0.000 0.228 76 G C 0.034 174.864 174.900 -0.118 0.000 1.197 76 G CA -0.218 44.757 45.100 -0.209 0.000 0.819 76 G HN 0.622 nan 8.290 nan 0.000 0.531 77 H N -0.182 118.815 119.070 -0.122 0.000 2.790 77 H HA 0.102 4.658 4.556 0.000 0.000 0.358 77 H C 1.171 176.549 175.328 0.083 0.000 1.103 77 H CA -0.455 55.630 56.048 0.061 0.000 1.426 77 H CB 1.316 31.204 29.762 0.210 0.000 1.424 77 H HN 0.140 nan 8.280 nan 0.000 0.599 78 E N 1.005 121.385 120.200 0.300 0.000 2.171 78 E HA -0.203 4.148 4.350 0.000 0.000 0.197 78 E C 1.136 177.758 176.600 0.037 0.000 0.997 78 E CA 1.511 58.019 56.400 0.181 0.000 0.810 78 E CB 0.020 29.867 29.700 0.244 0.000 0.738 78 E HN 0.640 nan 8.360 nan 0.000 0.467 79 D N -0.933 119.509 120.400 0.070 0.000 2.323 79 D HA -0.097 4.543 4.640 0.000 0.000 0.239 79 D C 0.673 176.852 176.300 -0.202 0.000 1.129 79 D CA 0.525 54.487 54.000 -0.065 0.000 0.865 79 D CB -0.031 40.739 40.800 -0.051 0.000 0.913 79 D HN 0.363 nan 8.370 nan 0.000 0.517 80 H N -0.424 118.657 119.070 0.020 0.000 3.436 80 H HA 0.201 4.757 4.556 0.000 0.000 0.244 80 H C 1.699 177.013 175.328 -0.023 0.000 1.009 80 H CA 0.449 56.498 56.048 0.001 0.000 1.129 80 H CB 1.308 30.959 29.762 -0.186 0.000 1.473 80 H HN 0.236 nan 8.280 nan 0.000 0.510 81 I N -3.372 117.222 120.570 0.040 0.000 4.526 81 I HA 0.417 4.587 4.170 0.000 0.000 0.330 81 I C 2.013 178.098 176.117 -0.052 0.000 1.323 81 I CA 0.406 61.681 61.300 -0.041 0.000 1.218 81 I CB 0.282 38.233 38.000 -0.081 0.000 1.233 81 I HN -0.066 nan 8.210 nan 0.000 0.430 82 G N 1.791 110.592 108.800 0.002 0.000 2.499 82 G HA2 -0.158 3.802 3.960 0.000 0.000 0.221 82 G HA3 -0.158 3.802 3.960 0.000 0.000 0.221 82 G C 1.423 176.350 174.900 0.044 0.000 1.109 82 G CA 1.002 46.122 45.100 0.033 0.000 0.749 82 G HN 0.560 nan 8.290 nan 0.000 0.568 83 G N 0.177 108.984 108.800 0.012 0.000 2.744 83 G HA2 0.125 4.085 3.960 0.000 0.000 0.211 83 G HA3 0.125 4.085 3.960 0.000 0.000 0.211 83 G C 1.656 176.555 174.900 -0.001 0.000 1.146 83 G CA 0.059 45.212 45.100 0.087 0.000 0.787 83 G HN 0.404 nan 8.290 nan 0.000 0.534 84 L N 0.758 121.867 121.223 -0.190 0.000 2.089 84 L HA -0.099 4.241 4.340 0.000 0.000 0.213 84 L C -0.111 176.472 176.870 -0.479 0.000 1.079 84 L CA 1.297 55.901 54.840 -0.394 0.000 0.758 84 L CB -1.150 40.614 42.059 -0.491 0.000 0.891 84 L HN 0.153 nan 8.230 nan 0.000 0.433 85 P HA -0.148 nan 4.420 nan 0.000 0.222 85 P C 1.113 177.870 177.300 -0.906 0.000 1.147 85 P CA 1.461 63.953 63.100 -1.014 0.000 0.790 85 P CB 0.054 30.618 31.700 -1.894 0.000 0.780 86 F N -1.966 117.773 119.950 -0.352 0.000 2.343 86 F HA 0.113 4.640 4.527 0.000 0.000 0.286 86 F C 2.187 177.917 175.800 -0.115 0.000 1.057 86 F CA 0.497 58.405 58.000 -0.154 0.000 1.365 86 F CB -1.185 37.766 39.000 -0.081 0.000 1.114 86 F HN -0.282 nan 8.300 nan 0.000 0.545 87 L N -0.085 121.168 121.223 0.050 0.000 2.046 87 L HA -0.194 4.146 4.340 0.000 0.000 0.208 87 L C 2.344 179.183 176.870 -0.052 0.000 1.077 87 L CA 1.161 56.011 54.840 0.016 0.000 0.747 87 L CB -0.877 41.209 42.059 0.044 0.000 0.896 87 L HN 0.185 nan 8.230 nan 0.000 0.432 88 L N -0.711 120.390 121.223 -0.204 0.000 1.989 88 L HA -0.103 4.237 4.340 0.000 0.000 0.211 88 L C -1.010 175.911 176.870 0.085 0.000 1.071 88 L CA 0.907 55.647 54.840 -0.167 0.000 0.749 88 L CB -1.707 39.915 42.059 -0.727 0.000 0.890 88 L HN 0.224 nan 8.230 nan 0.000 0.431 92 F N 1.738 121.812 119.950 0.207 0.000 2.717 92 F HA 0.622 5.149 4.527 0.000 0.000 0.297 92 F C 1.454 177.356 175.800 0.171 0.000 1.113 92 F CA 0.490 58.615 58.000 0.209 0.000 1.319 92 F CB 0.259 39.446 39.000 0.312 0.000 1.097 92 F HN 0.243 nan 8.300 nan 0.000 0.595 93 G N 1.499 110.498 108.800 0.332 0.000 2.451 93 G HA2 -0.248 3.712 3.960 0.000 0.000 0.208 93 G HA3 -0.248 3.712 3.960 0.000 0.000 0.208 93 G C 0.792 175.852 174.900 0.268 0.000 1.248 93 G CA -0.144 45.093 45.100 0.228 0.000 0.989 93 G HN 0.318 nan 8.290 nan 0.000 0.559 94 K N 0.782 121.258 120.400 0.127 0.000 2.365 94 K HA 0.198 4.518 4.320 0.000 0.000 0.199 94 K C 0.688 177.156 176.600 -0.221 0.000 1.045 94 K CA 1.839 58.158 56.287 0.054 0.000 0.962 94 K CB -0.046 32.464 32.500 0.017 0.000 0.759 94 K HN 0.823 nan 8.250 nan 0.000 0.469 95 E N -0.172 119.842 120.200 -0.310 0.000 2.430 95 E HA 0.444 4.794 4.350 0.000 0.000 0.279 95 E C -1.375 174.954 176.600 -0.450 0.000 1.003 95 E CA -1.212 54.781 56.400 -0.679 0.000 0.801 95 E CB 2.030 31.505 29.700 -0.375 0.000 1.313 95 E HN 0.005 nan 8.360 nan 0.000 0.459 96 S N 0.043 115.417 115.700 -0.543 0.000 2.543 96 S HA 0.425 4.895 4.470 0.000 0.000 0.274 96 S C -2.530 171.924 174.600 -0.243 0.000 1.149 96 S CA -1.023 57.011 58.200 -0.277 0.000 0.866 96 S CB 1.474 64.484 63.200 -0.315 0.000 1.111 96 S HN 0.433 nan 8.310 nan 0.000 0.457 97 P HA 0.198 nan 4.420 nan 0.000 0.239 97 P C -0.202 177.016 177.300 -0.136 0.000 1.188 97 P CA 0.071 63.088 63.100 -0.138 0.000 0.794 97 P CB -0.003 31.638 31.700 -0.099 0.000 0.937 98 V N 2.881 122.672 119.914 -0.205 0.000 2.584 98 V HA -0.008 4.112 4.120 0.000 0.000 0.303 98 V C -2.078 173.965 176.094 -0.084 0.000 1.035 98 V CA -0.826 61.381 62.300 -0.154 0.000 1.172 98 V CB -0.666 30.977 31.823 -0.299 0.000 0.896 98 V HN 0.069 nan 8.190 nan 0.000 0.486 99 P HA 0.281 nan 4.420 nan 0.000 0.271 99 P C -0.446 176.786 177.300 -0.114 0.000 1.226 99 P CA 0.152 63.142 63.100 -0.183 0.000 0.765 99 P CB 0.309 31.900 31.700 -0.181 0.000 0.835 100 I N 4.764 125.215 120.570 -0.197 0.000 2.405 100 I HA 0.252 4.422 4.170 0.000 0.000 0.280 100 I C -0.241 175.798 176.117 -0.130 0.000 1.027 100 I CA -0.789 60.495 61.300 -0.026 0.000 1.161 100 I CB 0.394 38.365 38.000 -0.049 0.000 1.300 100 I HN 0.283 nan 8.210 nan 0.000 0.463 101 Y N 4.160 124.504 120.300 0.073 0.000 2.301 101 Y HA 0.721 5.271 4.550 0.000 0.000 0.325 101 Y C 0.982 176.895 175.900 0.021 0.000 1.203 101 Y CA -0.294 57.825 58.100 0.032 0.000 1.255 101 Y CB 1.629 40.097 38.460 0.013 0.000 1.232 101 Y HN 0.562 nan 8.280 nan 0.000 0.501 102 G N -0.120 108.770 108.800 0.151 0.000 2.489 102 G HA2 0.541 4.501 3.960 0.000 0.000 0.291 102 G HA3 0.541 4.501 3.960 0.000 0.000 0.291 102 G C -1.655 173.272 174.900 0.045 0.000 1.487 102 G CA -0.506 44.637 45.100 0.071 0.000 0.795 102 G HN 0.774 nan 8.290 nan 0.000 0.513 103 A N 0.386 123.217 122.820 0.018 0.000 2.296 103 A HA 0.657 4.977 4.320 0.000 0.000 0.264 103 A C 1.721 179.305 177.584 -0.000 0.000 1.097 103 A CA 0.625 52.674 52.037 0.019 0.000 0.811 103 A CB 0.375 19.382 19.000 0.012 0.000 1.072 103 A HN 1.063 nan 8.150 nan 0.000 0.495 104 R N -0.711 119.812 120.500 0.038 0.000 2.112 104 R HA -0.208 4.132 4.340 0.000 0.000 0.242 104 R C 1.809 178.072 176.300 -0.061 0.000 1.137 104 R CA 2.260 58.386 56.100 0.044 0.000 0.944 104 R CB -0.498 29.899 30.300 0.161 0.000 0.857 104 R HN 0.647 nan 8.270 nan 0.000 0.435 105 L N 0.535 121.626 121.223 -0.221 0.000 2.056 105 L HA -0.103 4.237 4.340 0.000 0.000 0.207 105 L C 1.968 178.656 176.870 -0.303 0.000 1.078 105 L CA 2.111 56.664 54.840 -0.478 0.000 0.749 105 L CB -0.729 40.746 42.059 -0.974 0.000 0.901 105 L HN 0.235 nan 8.230 nan 0.000 0.433 106 T N 0.032 114.457 114.554 -0.214 0.000 2.652 106 T HA -0.197 4.153 4.350 0.000 0.000 0.267 106 T C 1.944 176.559 174.700 -0.142 0.000 1.039 106 T CA 2.013 64.013 62.100 -0.167 0.000 1.153 106 T CB -0.367 68.444 68.868 -0.095 0.000 0.863 106 T HN 0.308 nan 8.240 nan 0.000 0.428 107 L N 0.575 121.739 121.223 -0.099 0.000 2.156 107 L HA 0.048 4.388 4.340 0.000 0.000 0.208 107 L C 3.016 179.840 176.870 -0.076 0.000 1.095 107 L CA 1.079 55.872 54.840 -0.079 0.000 0.770 107 L CB -1.083 40.946 42.059 -0.049 0.000 0.914 107 L HN 0.368 nan 8.230 nan 0.000 0.439 108 G N 0.642 109.389 108.800 -0.087 0.000 2.446 108 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 108 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 108 G C 1.617 176.477 174.900 -0.066 0.000 1.168 108 G CA 0.597 45.658 45.100 -0.064 0.000 0.771 108 G HN 0.229 nan 8.290 nan 0.000 0.551 109 L N -0.346 120.785 121.223 -0.152 0.000 2.093 109 L HA 0.008 4.348 4.340 0.000 0.000 0.208 109 L C 2.693 179.522 176.870 -0.068 0.000 1.085 109 L CA 0.369 55.092 54.840 -0.194 0.000 0.755 109 L CB -0.476 41.260 42.059 -0.538 0.000 0.904 109 L HN 0.219 nan 8.230 nan 0.000 0.435 110 L N 0.260 121.423 121.223 -0.100 0.000 2.012 110 L HA -0.200 4.140 4.340 0.000 0.000 0.210 110 L C 2.740 179.585 176.870 -0.042 0.000 1.073 110 L CA 1.751 56.540 54.840 -0.085 0.000 0.748 110 L CB -0.555 41.428 42.059 -0.128 0.000 0.891 110 L HN 0.096 nan 8.230 nan 0.000 0.431 111 R N -0.601 119.885 120.500 -0.023 0.000 2.105 111 R HA -0.111 4.229 4.340 0.000 0.000 0.239 111 R C 2.221 178.551 176.300 0.049 0.000 1.135 111 R CA 1.142 57.247 56.100 0.008 0.000 0.967 111 R CB -1.030 29.276 30.300 0.011 0.000 0.861 111 R HN 0.597 nan 8.270 nan 0.000 0.442 112 G N 1.570 110.420 108.800 0.083 0.000 2.440 112 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 112 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 112 G C 1.232 176.226 174.900 0.157 0.000 1.154 112 G CA 0.824 46.006 45.100 0.136 0.000 0.767 112 G HN 0.280 nan 8.290 nan 0.000 0.552 113 K N -0.113 120.388 120.400 0.168 0.000 2.031 113 K HA 0.184 4.504 4.320 0.000 0.000 0.205 113 K C 2.509 179.190 176.600 0.136 0.000 1.049 113 K CA 0.539 56.932 56.287 0.177 0.000 0.939 113 K CB -0.331 32.229 32.500 0.100 0.000 0.717 113 K HN 0.213 nan 8.250 nan 0.000 0.438 114 L N 1.288 122.511 121.223 -0.002 0.000 1.990 114 L HA -0.253 4.087 4.340 0.000 0.000 0.213 114 L C 2.698 179.634 176.870 0.110 0.000 1.072 114 L CA 1.543 56.371 54.840 -0.021 0.000 0.755 114 L CB -0.503 41.538 42.059 -0.030 0.000 0.889 114 L HN 0.346 nan 8.230 nan 0.000 0.432 115 E N 0.434 120.693 120.200 0.099 0.000 2.070 115 E HA -0.322 4.028 4.350 0.000 0.000 0.197 115 E C 2.064 178.732 176.600 0.114 0.000 1.004 115 E CA 1.695 58.151 56.400 0.094 0.000 0.805 115 E CB -0.056 29.686 29.700 0.070 0.000 0.744 115 E HN 0.431 nan 8.360 nan 0.000 0.451 116 E N -1.032 119.257 120.200 0.149 0.000 2.331 116 E HA -0.181 4.169 4.350 0.000 0.000 0.199 116 E C 0.847 177.474 176.600 0.045 0.000 1.008 116 E CA 0.731 57.194 56.400 0.104 0.000 0.843 116 E CB -0.013 29.765 29.700 0.130 0.000 0.761 116 E HN 0.273 nan 8.360 nan 0.000 0.507 117 F N -0.939 118.978 119.950 -0.055 0.000 2.664 117 F HA 0.312 4.839 4.527 -0.000 0.000 0.303 117 F C 1.506 177.285 175.800 -0.034 0.000 1.092 117 F CA 0.547 58.503 58.000 -0.075 0.000 1.305 117 F CB 1.144 40.048 39.000 -0.161 0.000 1.054 117 F HN 0.120 nan 8.300 nan 0.000 0.565 118 G N 0.147 109.021 108.800 0.123 0.000 2.176 118 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 118 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 118 G C 0.078 175.035 174.900 0.095 0.000 0.979 118 G CA -0.423 44.726 45.100 0.082 0.000 0.641 118 G HN 0.066 nan 8.290 nan 0.000 0.530 119 L N 1.582 122.881 121.223 0.126 0.000 2.456 119 L HA 0.526 4.866 4.340 0.000 0.000 0.277 119 L C 1.614 178.539 176.870 0.092 0.000 1.124 119 L CA 0.609 55.529 54.840 0.132 0.000 0.880 119 L CB -0.788 41.382 42.059 0.185 0.000 1.192 119 L HN 0.616 nan 8.230 nan 0.000 0.463 120 R N 5.388 125.920 120.500 0.053 0.000 2.619 120 R HA 0.140 4.480 4.340 0.000 0.000 0.268 120 R C -2.289 174.026 176.300 0.025 0.000 0.990 120 R CA -0.746 55.367 56.100 0.022 0.000 1.092 120 R CB -1.531 28.763 30.300 -0.010 0.000 0.935 120 R HN 0.473 nan 8.270 nan 0.000 0.415 121 P HA 0.265 nan 4.420 nan 0.000 0.270 121 P C 0.814 178.114 177.300 -0.001 0.000 1.242 121 P CA 1.489 64.599 63.100 0.018 0.000 0.768 121 P CB 1.156 32.864 31.700 0.014 0.000 0.820 122 G N 3.314 112.115 108.800 0.003 0.000 2.175 122 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 122 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 122 G C 1.136 175.993 174.900 -0.072 0.000 0.982 122 G CA 0.262 45.348 45.100 -0.024 0.000 0.641 122 G HN 0.604 nan 8.290 nan 0.000 0.527 123 A N -0.675 122.090 122.820 -0.092 0.000 1.902 123 A HA 0.473 4.793 4.320 0.000 0.000 0.217 123 A C 0.894 178.188 177.584 -0.483 0.000 1.181 123 A CA 1.334 53.206 52.037 -0.275 0.000 0.623 123 A CB -0.181 18.651 19.000 -0.280 0.000 0.818 123 A HN 0.712 nan 8.150 nan 0.000 0.443 124 F N -1.070 118.839 119.950 -0.068 0.000 2.458 124 F HA 0.404 4.932 4.527 0.000 0.000 0.330 124 F C 0.431 176.165 175.800 -0.110 0.000 1.082 124 F CA -1.207 56.734 58.000 -0.100 0.000 0.995 124 F CB 0.880 39.816 39.000 -0.105 0.000 1.170 124 F HN 0.017 nan 8.300 nan 0.000 0.478 125 N N 3.361 122.083 118.700 0.037 0.000 2.739 125 N HA 0.184 4.924 4.740 0.000 0.000 0.266 125 N C -1.236 174.223 175.510 -0.086 0.000 1.168 125 N CA 0.019 53.039 53.050 -0.050 0.000 1.055 125 N CB -0.299 38.134 38.487 -0.091 0.000 1.393 125 N HN 0.472 nan 8.380 nan 0.000 0.514 126 L N 3.019 124.201 121.223 -0.068 0.000 2.278 126 L HA 0.309 4.649 4.340 0.000 0.000 0.287 126 L C 0.371 177.158 176.870 -0.138 0.000 1.072 126 L CA -0.486 54.294 54.840 -0.101 0.000 0.819 126 L CB 0.547 42.572 42.059 -0.057 0.000 1.176 126 L HN 0.095 nan 8.230 nan 0.000 0.435 127 K N 4.314 124.572 120.400 -0.237 0.000 2.334 127 K HA 0.221 4.541 4.320 0.000 0.000 0.265 127 K C -0.242 176.316 176.600 -0.071 0.000 1.039 127 K CA -0.344 55.810 56.287 -0.222 0.000 0.920 127 K CB 1.606 33.796 32.500 -0.518 0.000 1.160 127 K HN 0.526 nan 8.250 nan 0.000 0.451 128 E N 4.760 124.951 120.200 -0.015 0.000 2.366 128 E HA 0.147 4.497 4.350 0.000 0.000 0.266 128 E C -0.227 176.417 176.600 0.072 0.000 1.015 128 E CA -0.206 56.212 56.400 0.030 0.000 0.906 128 E CB 0.423 30.136 29.700 0.023 0.000 0.979 128 E HN 0.577 nan 8.360 nan 0.000 0.443 129 I N 0.245 120.871 120.570 0.093 0.000 3.239 129 I HA 0.502 4.672 4.170 0.000 0.000 0.314 129 I C -0.211 175.946 176.117 0.066 0.000 1.126 129 I CA -1.163 60.194 61.300 0.096 0.000 0.973 129 I CB 1.838 39.917 38.000 0.131 0.000 1.252 129 I HN 0.383 nan 8.210 nan 0.000 0.463 130 S N 1.328 117.061 115.700 0.055 0.000 2.610 130 S HA 0.480 4.950 4.470 0.000 0.000 0.273 130 S C -1.866 172.760 174.600 0.043 0.000 1.274 130 S CA -1.082 57.150 58.200 0.053 0.000 1.023 130 S CB 1.037 64.269 63.200 0.053 0.000 0.962 130 S HN 0.581 nan 8.310 nan 0.000 0.523 131 P HA 0.030 nan 4.420 nan 0.000 0.225 131 P C 0.005 177.325 177.300 0.034 0.000 1.148 131 P CA 0.990 64.103 63.100 0.023 0.000 0.779 131 P CB 0.081 31.798 31.700 0.028 0.000 0.780 132 D N -1.673 118.772 120.400 0.075 0.000 2.462 132 D HA 0.069 4.709 4.640 0.000 0.000 0.221 132 D C 0.184 176.516 176.300 0.054 0.000 1.173 132 D CA 0.002 54.064 54.000 0.103 0.000 0.831 132 D CB 0.198 41.098 40.800 0.166 0.000 1.001 132 D HN 0.136 nan 8.370 nan 0.000 0.499 133 D N 1.233 121.646 120.400 0.022 0.000 2.363 133 D HA 0.126 4.766 4.640 0.000 0.000 0.240 133 D C 0.329 176.608 176.300 -0.035 0.000 1.236 133 D CA 0.122 54.120 54.000 -0.004 0.000 0.927 133 D CB 1.261 42.058 40.800 -0.005 0.000 1.150 133 D HN -0.050 nan 8.370 nan 0.000 0.458 134 R N 1.246 121.714 120.500 -0.052 0.000 2.534 134 R HA 0.560 4.900 4.340 0.000 0.000 0.301 134 R C -0.836 175.389 176.300 -0.125 0.000 0.961 134 R CA -0.632 55.418 56.100 -0.082 0.000 0.871 134 R CB 0.674 30.940 30.300 -0.057 0.000 1.170 134 R HN 0.491 nan 8.270 nan 0.000 0.446 135 I N 0.382 120.831 120.570 -0.201 0.000 2.769 135 I HA 0.496 4.666 4.170 0.000 0.000 0.298 135 I C -1.389 174.577 176.117 -0.252 0.000 1.128 135 I CA -1.246 59.890 61.300 -0.274 0.000 1.031 135 I CB 2.343 40.006 38.000 -0.563 0.000 1.235 135 I HN 0.532 nan 8.210 nan 0.000 0.423 136 Q N 3.812 123.502 119.800 -0.183 0.000 2.278 136 Q HA 0.545 4.885 4.340 0.000 0.000 0.257 136 Q C -1.605 174.320 176.000 -0.126 0.000 0.928 136 Q CA -0.427 55.298 55.803 -0.130 0.000 0.932 136 Q CB 1.784 30.474 28.738 -0.079 0.000 1.221 136 Q HN 0.641 nan 8.270 nan 0.000 0.434 137 V N 5.388 125.243 119.914 -0.099 0.000 2.304 137 V HA 0.725 4.845 4.120 0.000 0.000 0.278 137 V C 0.692 176.836 176.094 0.084 0.000 1.018 137 V CA 0.291 62.574 62.300 -0.029 0.000 0.814 137 V CB 0.229 31.962 31.823 -0.151 0.000 1.021 137 V HN 1.033 nan 8.190 nan 0.000 0.440 138 G N 5.797 114.628 108.800 0.052 0.000 2.552 138 G HA2 -0.272 3.688 3.960 0.000 0.000 0.265 138 G HA3 -0.272 3.688 3.960 0.000 0.000 0.265 138 G C 0.533 175.352 174.900 -0.135 0.000 1.234 138 G CA 0.588 45.693 45.100 0.009 0.000 0.944 138 G HN 0.620 nan 8.290 nan 0.000 0.568 139 R N -0.779 119.498 120.500 -0.370 0.000 2.290 139 R HA 0.281 4.621 4.340 0.000 0.000 0.197 139 R C 1.770 177.688 176.300 -0.637 0.000 0.913 139 R CA 1.098 56.851 56.100 -0.577 0.000 1.040 139 R CB 0.162 29.959 30.300 -0.840 0.000 0.992 139 R HN 0.568 nan 8.270 nan 0.000 0.500 140 Y N -1.584 118.605 120.300 -0.184 0.000 2.444 140 Y HA 0.291 4.841 4.550 0.000 0.000 0.252 140 Y C 0.061 175.587 175.900 -0.623 0.000 1.091 140 Y CA -0.647 57.155 58.100 -0.496 0.000 1.276 140 Y CB 0.505 38.536 38.460 -0.716 0.000 1.170 140 Y HN -0.210 nan 8.280 nan 0.000 0.517 141 F N 0.342 120.301 119.950 0.015 0.000 2.444 141 F HA 0.551 5.078 4.527 0.000 0.000 0.342 141 F C 0.021 175.716 175.800 -0.175 0.000 1.121 141 F CA -1.202 56.749 58.000 -0.081 0.000 0.997 141 F CB 1.674 40.617 39.000 -0.094 0.000 1.130 141 F HN -0.374 nan 8.300 nan 0.000 0.454 142 T N 5.180 119.745 114.554 0.019 0.000 2.791 142 T HA 0.545 4.895 4.350 0.000 0.000 0.288 142 T C -0.731 173.901 174.700 -0.113 0.000 0.999 142 T CA -0.467 61.588 62.100 -0.074 0.000 0.952 142 T CB 0.645 69.474 68.868 -0.066 0.000 0.938 142 T HN 0.103 nan 8.240 nan 0.000 0.444 143 L N 3.553 124.654 121.223 -0.204 0.000 2.282 143 L HA 0.431 4.771 4.340 0.000 0.000 0.288 143 L C 0.270 177.048 176.870 -0.153 0.000 1.033 143 L CA -0.194 54.508 54.840 -0.231 0.000 0.807 143 L CB 1.163 42.980 42.059 -0.403 0.000 1.209 143 L HN 0.566 nan 8.230 nan 0.000 0.423 144 D N 3.858 124.213 120.400 -0.075 0.000 2.464 144 D HA 0.313 4.953 4.640 0.000 0.000 0.243 144 D C -0.505 175.836 176.300 0.068 0.000 1.104 144 D CA -0.438 53.557 54.000 -0.007 0.000 0.883 144 D CB 1.368 42.181 40.800 0.022 0.000 1.050 144 D HN 0.179 nan 8.370 nan 0.000 0.524 145 L N 2.832 124.050 121.223 -0.008 0.000 2.452 145 L HA 0.336 4.676 4.340 0.000 0.000 0.267 145 L C 0.014 176.931 176.870 0.080 0.000 1.188 145 L CA 0.003 54.803 54.840 -0.067 0.000 0.821 145 L CB 0.060 42.050 42.059 -0.115 0.000 1.102 145 L HN 0.205 nan 8.230 nan 0.000 0.470 146 F N -0.645 119.298 119.950 -0.012 0.000 2.581 146 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 146 F C -0.079 175.730 175.800 0.014 0.000 1.113 146 F CA -1.276 56.736 58.000 0.021 0.000 0.935 146 F CB 1.076 40.082 39.000 0.010 0.000 1.232 146 F HN 0.345 nan 8.300 nan 0.000 0.445 150 H N 0.619 119.668 119.070 -0.036 0.000 3.234 150 H HA 0.663 5.219 4.556 0.000 0.000 0.280 150 H C 0.638 175.954 175.328 -0.020 0.000 1.601 150 H CA 0.072 56.051 56.048 -0.114 0.000 1.198 150 H CB 0.966 30.578 29.762 -0.250 0.000 1.840 150 H HN 0.660 nan 8.280 nan 0.000 0.681 151 S N 0.544 115.785 115.700 -0.766 0.000 2.710 151 S HA 0.299 4.769 4.470 0.000 0.000 0.224 151 S C 0.484 174.899 174.600 -0.308 0.000 0.948 151 S CA -0.067 57.870 58.200 -0.438 0.000 0.949 151 S CB -0.412 62.393 63.200 -0.659 0.000 0.778 151 S HN 0.410 nan 8.310 nan 0.000 0.498 152 I N 0.573 120.934 120.570 -0.349 0.000 2.775 152 I HA 0.440 4.610 4.170 0.000 0.000 0.295 152 I C -3.097 172.789 176.117 -0.385 0.000 1.287 152 I CA -2.600 58.415 61.300 -0.475 0.000 1.029 152 I CB 2.383 40.056 38.000 -0.546 0.000 1.282 152 I HN -0.103 nan 8.210 nan 0.000 0.426 153 P HA 0.225 nan 4.420 nan 0.000 0.273 153 P C -1.029 176.215 177.300 -0.094 0.000 1.250 153 P CA 0.444 63.460 63.100 -0.141 0.000 0.793 153 P CB 0.317 32.014 31.700 -0.004 0.000 1.011 154 D N -1.362 119.051 120.400 0.021 0.000 2.723 154 D HA -0.174 4.466 4.640 0.000 0.000 0.236 154 D C -0.226 176.049 176.300 -0.042 0.000 1.138 154 D CA 0.893 54.894 54.000 0.001 0.000 0.676 154 D CB -1.666 39.112 40.800 -0.036 0.000 1.069 154 D HN 0.418 nan 8.370 nan 0.000 0.430 155 N N 0.141 118.807 118.700 -0.058 0.000 2.430 155 N HA 0.391 5.131 4.740 0.000 0.000 0.292 155 N C -0.975 174.448 175.510 -0.145 0.000 1.051 155 N CA -0.113 52.862 53.050 -0.125 0.000 0.917 155 N CB 1.210 39.577 38.487 -0.200 0.000 1.164 155 N HN -0.078 nan 8.380 nan 0.000 0.484 156 S N 0.390 115.979 115.700 -0.185 0.000 2.570 156 S HA 0.707 5.177 4.470 0.000 0.000 0.286 156 S C 0.000 174.353 174.600 -0.412 0.000 1.099 156 S CA -0.728 57.301 58.200 -0.286 0.000 0.913 156 S CB 1.756 64.814 63.200 -0.237 0.000 1.085 156 S HN 0.703 nan 8.310 nan 0.000 0.480 157 G N -0.017 108.267 108.800 -0.860 0.000 2.552 157 G HA2 0.722 4.682 3.960 0.000 0.000 0.318 157 G HA3 0.722 4.682 3.960 0.000 0.000 0.318 157 G C -1.260 172.931 174.900 -1.182 0.000 1.240 157 G CA -0.690 43.787 45.100 -1.038 0.000 1.002 157 G HN 0.772 nan 8.290 nan 0.000 0.493 158 V N -0.545 119.056 119.914 -0.523 0.000 2.777 158 V HA 0.523 4.643 4.120 0.000 0.000 0.306 158 V C -1.034 175.188 176.094 0.213 0.000 1.112 158 V CA -0.696 61.530 62.300 -0.124 0.000 0.917 158 V CB 1.949 33.661 31.823 -0.186 0.000 1.018 158 V HN 0.583 nan 8.190 nan 0.000 0.426 159 V N 8.107 128.186 119.914 0.275 0.000 2.385 159 V HA 0.438 4.558 4.120 0.000 0.000 0.269 159 V C 0.250 176.359 176.094 0.026 0.000 1.043 159 V CA -0.099 62.293 62.300 0.153 0.000 0.906 159 V CB 1.082 32.962 31.823 0.094 0.000 0.995 159 V HN 0.683 nan 8.190 nan 0.000 0.467 160 I N 6.511 127.081 120.570 0.000 0.000 2.306 160 I HA 0.400 4.570 4.170 0.000 0.000 0.288 160 I C 0.539 176.676 176.117 0.033 0.000 1.036 160 I CA -0.267 61.011 61.300 -0.037 0.000 1.221 160 I CB 0.490 38.420 38.000 -0.116 0.000 1.385 160 I HN 0.459 nan 8.210 nan 0.000 0.472 161 R N 4.590 125.108 120.500 0.029 0.000 2.254 161 R HA 0.462 4.802 4.340 0.000 0.000 0.318 161 R C 0.134 176.464 176.300 0.050 0.000 1.031 161 R CA -0.314 55.800 56.100 0.023 0.000 0.905 161 R CB 1.622 31.912 30.300 -0.017 0.000 1.050 161 R HN 0.662 nan 8.270 nan 0.000 0.456 162 T N -0.816 113.739 114.554 0.002 0.000 2.910 162 T HA 0.382 4.732 4.350 0.000 0.000 0.287 162 T C -2.078 172.465 174.700 -0.261 0.000 1.050 162 T CA -1.919 60.090 62.100 -0.150 0.000 1.011 162 T CB 2.028 70.871 68.868 -0.042 0.000 1.195 162 T HN 0.152 nan 8.240 nan 0.000 0.540 163 P HA 0.108 nan 4.420 nan 0.000 0.223 163 P C 1.074 178.267 177.300 -0.179 0.000 1.151 163 P CA 0.474 63.336 63.100 -0.397 0.000 0.787 163 P CB -0.266 31.009 31.700 -0.708 0.000 0.788 164 I N -5.631 114.866 120.570 -0.122 0.000 3.976 164 I HA 0.573 4.743 4.170 0.000 0.000 0.337 164 I C 0.729 176.869 176.117 0.039 0.000 1.359 164 I CA -0.445 60.868 61.300 0.023 0.000 1.098 164 I CB 0.028 38.105 38.000 0.129 0.000 1.027 164 I HN -0.098 nan 8.210 nan 0.000 0.394 165 G N -0.236 108.568 108.800 0.007 0.000 2.351 165 G HA2 0.165 4.125 3.960 0.000 0.000 0.353 165 G HA3 0.165 4.125 3.960 0.000 0.000 0.353 165 G C -0.897 174.021 174.900 0.030 0.000 1.358 165 G CA -0.579 44.536 45.100 0.025 0.000 0.995 165 G HN 0.066 nan 8.290 nan 0.000 0.611 166 T N 0.634 115.202 114.554 0.024 0.000 2.837 166 T HA 0.642 4.992 4.350 0.000 0.000 0.285 166 T C 0.341 175.064 174.700 0.037 0.000 0.984 166 T CA 0.008 62.123 62.100 0.024 0.000 1.049 166 T CB 0.980 69.849 68.868 0.000 0.000 0.947 166 T HN 0.520 nan 8.240 nan 0.000 0.472 167 I N 2.822 123.422 120.570 0.050 0.000 2.406 167 I HA 0.385 4.555 4.170 0.000 0.000 0.290 167 I C -0.504 175.648 176.117 0.058 0.000 0.999 167 I CA -1.038 60.296 61.300 0.058 0.000 1.124 167 I CB 1.835 39.891 38.000 0.094 0.000 1.289 167 I HN 0.257 nan 8.210 nan 0.000 0.441 168 V N 5.755 125.706 119.914 0.061 0.000 2.370 168 V HA 0.269 4.389 4.120 0.000 0.000 0.279 168 V C -0.177 175.999 176.094 0.136 0.000 1.029 168 V CA -0.500 61.859 62.300 0.099 0.000 0.870 168 V CB 1.212 33.063 31.823 0.047 0.000 0.984 168 V HN 0.579 nan 8.190 nan 0.000 0.451 169 H N 3.838 122.965 119.070 0.094 0.000 2.595 169 H HA 0.222 4.778 4.556 0.000 0.000 0.313 169 H C 1.149 176.542 175.328 0.108 0.000 1.023 169 H CA 0.240 56.313 56.048 0.041 0.000 1.218 169 H CB 2.010 31.730 29.762 -0.071 0.000 1.403 169 H HN 0.815 nan 8.280 nan 0.000 0.477 170 T N 1.422 116.105 114.554 0.215 0.000 3.007 170 T HA 0.112 4.462 4.350 0.000 0.000 0.270 170 T C 1.161 176.027 174.700 0.276 0.000 1.107 170 T CA 0.611 62.854 62.100 0.239 0.000 1.118 170 T CB -0.102 68.883 68.868 0.195 0.000 0.889 170 T HN 0.864 nan 8.240 nan 0.000 0.506 171 G N 1.301 110.404 108.800 0.506 0.000 2.697 171 G HA2 -0.176 3.784 3.960 0.000 0.000 0.240 171 G HA3 -0.176 3.784 3.960 0.000 0.000 0.240 171 G C -1.123 174.120 174.900 0.572 0.000 1.346 171 G CA -0.286 45.066 45.100 0.420 0.000 0.887 171 G HN 0.556 nan 8.290 nan 0.000 0.569 172 D N 0.415 120.948 120.400 0.221 0.000 2.308 172 D HA 0.644 5.284 4.640 0.000 0.000 0.251 172 D C 0.328 176.438 176.300 -0.318 0.000 1.127 172 D CA 1.059 54.959 54.000 -0.166 0.000 0.876 172 D CB 0.728 41.074 40.800 -0.757 0.000 1.176 172 D HN 0.843 nan 8.370 nan 0.000 0.446 173 F N -0.564 119.198 119.950 -0.315 0.000 2.807 173 F HA 0.594 5.121 4.527 0.000 0.000 0.316 173 F C -1.737 174.046 175.800 -0.028 0.000 1.162 173 F CA -1.299 56.598 58.000 -0.173 0.000 0.910 173 F CB 1.146 40.134 39.000 -0.020 0.000 1.314 173 F HN 0.268 nan 8.300 nan 0.000 0.454 174 K N 1.339 121.711 120.400 -0.046 0.000 2.533 174 K HA 0.721 5.041 4.320 0.000 0.000 0.272 174 K C -2.120 174.611 176.600 0.218 0.000 0.985 174 K CA -1.062 55.165 56.287 -0.101 0.000 0.876 174 K CB 2.382 34.837 32.500 -0.076 0.000 1.452 174 K HN 0.850 nan 8.250 nan 0.000 0.439 175 L N 2.131 123.466 121.223 0.187 0.000 2.589 175 L HA 0.236 4.576 4.340 0.000 0.000 0.244 175 L C -0.492 176.440 176.870 0.103 0.000 1.159 175 L CA -0.726 54.226 54.840 0.186 0.000 1.074 175 L CB 0.630 42.806 42.059 0.195 0.000 1.391 175 L HN 0.686 nan 8.230 nan 0.000 0.423 176 D N 4.221 124.666 120.400 0.075 0.000 2.358 176 D HA 0.068 4.709 4.640 0.000 0.000 0.258 176 D C -1.266 175.052 176.300 0.030 0.000 1.223 176 D CA -1.339 52.685 54.000 0.041 0.000 0.886 176 D CB 1.690 42.492 40.800 0.003 0.000 1.120 176 D HN 0.224 nan 8.370 nan 0.000 0.482 177 P HA -0.026 nan 4.420 nan 0.000 0.231 177 P C 0.166 177.472 177.300 0.010 0.000 1.168 177 P CA 0.549 63.657 63.100 0.012 0.000 0.779 177 P CB 0.265 31.963 31.700 -0.003 0.000 0.844 178 T N -2.728 111.832 114.554 0.010 0.000 3.542 178 T HA 0.327 4.677 4.350 0.000 0.000 0.276 178 T C -2.846 171.850 174.700 -0.006 0.000 1.412 178 T CA -2.033 60.072 62.100 0.008 0.000 1.664 178 T CB 0.650 69.529 68.868 0.018 0.000 0.863 178 T HN -0.015 nan 8.240 nan 0.000 0.661 179 P HA 0.258 nan 4.420 nan 0.000 0.269 179 P C 0.792 178.054 177.300 -0.065 0.000 1.209 179 P CA -0.540 62.497 63.100 -0.104 0.000 0.776 179 P CB 1.044 32.670 31.700 -0.123 0.000 0.876 180 I N 2.063 122.562 120.570 -0.119 0.000 2.423 180 I HA -0.227 3.943 4.170 0.000 0.000 0.254 180 I C 1.573 177.783 176.117 0.154 0.000 1.151 180 I CA 1.747 63.086 61.300 0.065 0.000 1.421 180 I CB -0.862 37.144 38.000 0.010 0.000 1.079 180 I HN 0.425 nan 8.210 nan 0.000 0.431 181 D N -1.033 119.404 120.400 0.063 0.000 2.363 181 D HA 0.159 4.799 4.640 0.000 0.000 0.214 181 D C 1.633 177.987 176.300 0.091 0.000 1.093 181 D CA 0.612 54.695 54.000 0.140 0.000 0.837 181 D CB -0.409 40.521 40.800 0.216 0.000 0.948 181 D HN 0.255 nan 8.370 nan 0.000 0.507 182 G N 0.929 109.764 108.800 0.058 0.000 2.168 182 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 182 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 182 G C -0.018 174.896 174.900 0.024 0.000 0.997 182 G CA 0.276 45.399 45.100 0.039 0.000 0.708 182 G HN 0.460 nan 8.290 nan 0.000 0.520 183 K N 0.861 121.270 120.400 0.014 0.000 2.354 183 K HA 0.502 4.822 4.320 0.000 0.000 0.257 183 K C 0.806 177.373 176.600 -0.054 0.000 1.062 183 K CA -0.376 55.901 56.287 -0.015 0.000 0.971 183 K CB 1.951 34.453 32.500 0.004 0.000 1.305 183 K HN 0.467 nan 8.250 nan 0.000 0.449 184 V N -0.233 119.645 119.914 -0.059 0.000 3.185 184 V HA 0.220 4.340 4.120 0.000 0.000 0.305 184 V C 0.507 176.525 176.094 -0.126 0.000 1.090 184 V CA -0.664 61.606 62.300 -0.049 0.000 1.107 184 V CB 1.300 33.127 31.823 0.006 0.000 1.061 184 V HN 0.532 nan 8.190 nan 0.000 0.480 185 S N 1.128 116.808 115.700 -0.034 0.000 2.568 185 S HA 0.214 4.684 4.470 0.000 0.000 0.282 185 S C -0.155 174.477 174.600 0.054 0.000 1.338 185 S CA -0.033 58.165 58.200 -0.004 0.000 1.045 185 S CB -0.282 62.966 63.200 0.079 0.000 0.873 185 S HN 0.912 nan 8.310 nan 0.000 0.516 186 H N 1.534 120.659 119.070 0.091 0.000 2.638 186 H HA 0.296 4.853 4.556 0.000 0.000 0.303 186 H C 0.178 175.512 175.328 0.011 0.000 1.034 186 H CA -0.476 55.606 56.048 0.058 0.000 1.225 186 H CB 0.497 30.308 29.762 0.082 0.000 1.394 186 H HN 0.419 nan 8.280 nan 0.000 0.477 187 L N 2.038 123.296 121.223 0.059 0.000 2.640 187 L HA 0.193 4.533 4.340 0.000 0.000 0.230 187 L C 2.290 179.066 176.870 -0.157 0.000 1.123 187 L CA 0.140 54.916 54.840 -0.107 0.000 0.900 187 L CB 0.106 42.118 42.059 -0.078 0.000 1.146 187 L HN 0.641 nan 8.230 nan 0.000 0.484 188 A N 1.159 123.917 122.820 -0.103 0.000 1.873 188 A HA -0.257 4.063 4.320 0.000 0.000 0.218 188 A C 2.328 179.822 177.584 -0.151 0.000 1.193 188 A CA 1.897 53.865 52.037 -0.114 0.000 0.629 188 A CB -0.308 18.631 19.000 -0.102 0.000 0.826 188 A HN 0.327 nan 8.150 nan 0.000 0.447 189 K N -0.658 119.636 120.400 -0.177 0.000 2.097 189 K HA -0.072 4.248 4.320 0.000 0.000 0.206 189 K C 1.896 178.317 176.600 -0.298 0.000 1.049 189 K CA 1.401 57.569 56.287 -0.197 0.000 0.933 189 K CB -0.365 32.049 32.500 -0.144 0.000 0.717 189 K HN 0.338 nan 8.250 nan 0.000 0.442 190 V N 1.248 120.874 119.914 -0.481 0.000 2.307 190 V HA -0.232 3.888 4.120 0.000 0.000 0.245 190 V C 2.351 178.292 176.094 -0.256 0.000 1.045 190 V CA 2.026 64.043 62.300 -0.471 0.000 1.024 190 V CB -0.626 30.828 31.823 -0.616 0.000 0.651 190 V HN 0.350 nan 8.190 nan 0.000 0.449 191 A N -0.683 122.014 122.820 -0.205 0.000 1.902 191 A HA -0.309 4.011 4.320 0.000 0.000 0.217 191 A C 2.266 179.782 177.584 -0.113 0.000 1.181 191 A CA 2.149 54.106 52.037 -0.134 0.000 0.623 191 A CB -0.582 18.354 19.000 -0.106 0.000 0.818 191 A HN 0.610 nan 8.150 nan 0.000 0.443 192 Q N -0.461 119.269 119.800 -0.117 0.000 2.050 192 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 192 Q C 2.187 178.135 176.000 -0.088 0.000 0.980 192 Q CA 1.759 57.507 55.803 -0.092 0.000 0.840 192 Q CB -0.372 28.312 28.738 -0.089 0.000 0.898 192 Q HN 0.590 nan 8.270 nan 0.000 0.424 193 A N 0.509 123.265 122.820 -0.107 0.000 1.908 193 A HA -0.132 4.188 4.320 0.000 0.000 0.218 193 A C 2.276 179.813 177.584 -0.079 0.000 1.181 193 A CA 1.688 53.672 52.037 -0.089 0.000 0.627 193 A CB -1.381 17.558 19.000 -0.102 0.000 0.818 193 A HN 0.623 nan 8.150 nan 0.000 0.445 194 G N -0.476 108.269 108.800 -0.092 0.000 2.446 194 G HA2 -0.035 3.925 3.960 0.000 0.000 0.217 194 G HA3 -0.035 3.925 3.960 0.000 0.000 0.217 194 G C 1.740 176.600 174.900 -0.066 0.000 1.168 194 G CA 1.513 46.565 45.100 -0.080 0.000 0.771 194 G HN 0.857 nan 8.290 nan 0.000 0.551 195 A N 0.627 123.409 122.820 -0.064 0.000 1.972 195 A HA 0.032 4.352 4.320 0.000 0.000 0.219 195 A C 2.155 179.711 177.584 -0.047 0.000 1.169 195 A CA 1.836 53.841 52.037 -0.052 0.000 0.635 195 A CB -0.262 18.708 19.000 -0.051 0.000 0.810 195 A HN 0.491 nan 8.150 nan 0.000 0.446 196 E N -1.441 118.730 120.200 -0.048 0.000 2.230 196 E HA 0.318 4.668 4.350 0.000 0.000 0.192 196 E C 0.642 177.219 176.600 -0.039 0.000 0.987 196 E CA 0.334 56.709 56.400 -0.041 0.000 0.841 196 E CB 0.042 29.718 29.700 -0.041 0.000 0.783 196 E HN 0.667 nan 8.360 nan 0.000 0.481 197 G N 0.695 109.468 108.800 -0.045 0.000 3.400 197 G HA2 -0.087 3.873 3.960 0.000 0.000 0.679 197 G HA3 -0.087 3.873 3.960 0.000 0.000 0.679 197 G C -0.908 173.966 174.900 -0.043 0.000 1.239 197 G CA -0.891 44.182 45.100 -0.046 0.000 1.049 197 G HN 0.036 nan 8.290 nan 0.000 0.539 198 V N 4.291 124.175 119.914 -0.052 0.000 2.370 198 V HA 0.388 4.508 4.120 0.000 0.000 0.279 198 V C 1.503 177.572 176.094 -0.042 0.000 1.029 198 V CA -0.205 62.070 62.300 -0.042 0.000 0.870 198 V CB 1.417 33.211 31.823 -0.049 0.000 0.984 198 V HN 0.891 nan 8.190 nan 0.000 0.451 199 L N 5.750 126.968 121.223 -0.009 0.000 2.068 199 L HA 0.268 4.608 4.340 0.000 0.000 0.204 199 L C 0.349 177.246 176.870 0.045 0.000 1.076 199 L CA 1.905 56.758 54.840 0.023 0.000 0.753 199 L CB 0.097 42.206 42.059 0.084 0.000 0.910 199 L HN 0.553 nan 8.230 nan 0.000 0.439 200 L N -0.377 120.857 121.223 0.018 0.000 2.431 200 L HA 0.551 4.891 4.340 0.000 0.000 0.266 200 L C -1.591 175.282 176.870 0.006 0.000 0.978 200 L CA -0.651 54.174 54.840 -0.025 0.000 0.822 200 L CB 1.782 43.737 42.059 -0.173 0.000 1.310 200 L HN -0.014 nan 8.230 nan 0.000 0.409 201 L N 5.721 126.979 121.223 0.057 0.000 2.333 201 L HA 0.682 5.022 4.340 0.000 0.000 0.280 201 L C -1.332 175.633 176.870 0.158 0.000 1.004 201 L CA -0.068 54.838 54.840 0.109 0.000 0.820 201 L CB 1.388 43.505 42.059 0.096 0.000 1.247 201 L HN 0.574 nan 8.230 nan 0.000 0.416 202 I N 5.570 126.163 120.570 0.039 0.000 2.382 202 I HA 0.711 4.881 4.170 0.000 0.000 0.285 202 I C -0.301 175.796 176.117 -0.034 0.000 1.007 202 I CA -0.454 60.789 61.300 -0.095 0.000 1.142 202 I CB 1.525 39.321 38.000 -0.340 0.000 1.289 202 I HN 0.798 nan 8.210 nan 0.000 0.453 203 A N 4.300 127.276 122.820 0.261 0.000 2.435 203 A HA 0.471 4.791 4.320 0.000 0.000 0.304 203 A C -0.909 177.167 177.584 0.820 0.000 1.064 203 A CA -0.641 51.727 52.037 0.552 0.000 0.727 203 A CB 1.549 20.929 19.000 0.632 0.000 1.284 203 A HN 0.635 nan 8.150 nan 0.000 0.415 204 D N 1.807 122.728 120.400 0.868 0.000 2.389 204 D HA 0.305 4.945 4.640 0.000 0.000 0.263 204 D C 0.965 177.481 176.300 0.360 0.000 1.255 204 D CA 0.921 55.207 54.000 0.477 0.000 0.914 204 D CB 0.907 41.902 40.800 0.326 0.000 1.116 204 D HN 0.544 nan 8.370 nan 0.000 0.502 205 A N 3.279 126.246 122.820 0.245 0.000 2.308 205 A HA 0.039 4.359 4.320 0.000 0.000 0.217 205 A C 2.015 179.524 177.584 -0.124 0.000 1.216 205 A CA 0.190 52.355 52.037 0.213 0.000 0.864 205 A CB -0.109 19.129 19.000 0.398 0.000 0.902 205 A HN 0.603 nan 8.150 nan 0.000 0.499 206 T N 1.146 115.519 114.554 -0.301 0.000 2.624 206 T HA -0.252 4.098 4.350 0.000 0.000 0.266 206 T C 1.173 175.607 174.700 -0.443 0.000 1.050 206 T CA 2.295 64.088 62.100 -0.512 0.000 1.163 206 T CB -0.425 67.964 68.868 -0.799 0.000 0.861 206 T HN 0.724 nan 8.240 nan 0.000 0.443 207 N N 0.235 118.764 118.700 -0.285 0.000 2.389 207 N HA 0.487 5.227 4.740 0.000 0.000 0.260 207 N C 1.256 176.664 175.510 -0.171 0.000 1.191 207 N CA -0.011 52.926 53.050 -0.189 0.000 0.885 207 N CB 0.354 38.760 38.487 -0.136 0.000 1.162 207 N HN 0.305 nan 8.380 nan 0.000 0.512 208 A N 0.634 123.337 122.820 -0.196 0.000 2.178 208 A HA -0.149 4.171 4.320 0.000 0.000 0.218 208 A C 1.767 179.313 177.584 -0.063 0.000 1.157 208 A CA 1.140 53.045 52.037 -0.220 0.000 0.689 208 A CB -0.107 18.777 19.000 -0.194 0.000 0.787 208 A HN 0.385 nan 8.150 nan 0.000 0.465 209 E N -0.545 119.655 120.200 -0.001 0.000 2.385 209 E HA 0.021 4.371 4.350 0.000 0.000 0.194 209 E C 0.273 176.885 176.600 0.020 0.000 1.013 209 E CA -0.065 56.358 56.400 0.038 0.000 0.866 209 E CB 0.164 29.908 29.700 0.073 0.000 0.832 209 E HN 0.458 nan 8.360 nan 0.000 0.500 210 R N 2.133 122.624 120.500 -0.014 0.000 2.221 210 R HA 0.241 4.581 4.340 0.000 0.000 0.327 210 R C -2.489 173.799 176.300 -0.020 0.000 1.033 210 R CA -1.936 54.152 56.100 -0.019 0.000 0.887 210 R CB 0.717 30.994 30.300 -0.039 0.000 1.057 210 R HN -0.066 nan 8.270 nan 0.000 0.455 211 P HA 0.133 nan 4.420 nan 0.000 0.274 211 P C 0.437 177.735 177.300 -0.003 0.000 1.246 211 P CA 0.183 63.288 63.100 0.009 0.000 0.795 211 P CB 0.828 32.539 31.700 0.018 0.000 1.006 212 G N 0.041 108.865 108.800 0.041 0.000 2.553 212 G HA2 -0.116 3.844 3.960 0.000 0.000 0.242 212 G HA3 -0.116 3.844 3.960 0.000 0.000 0.242 212 G C -1.305 173.677 174.900 0.136 0.000 1.277 212 G CA 0.103 45.254 45.100 0.085 0.000 0.910 212 G HN 0.662 nan 8.290 nan 0.000 0.576 213 Y N -1.731 118.565 120.300 -0.008 0.000 2.499 213 Y HA 0.786 5.336 4.550 0.000 0.000 0.347 213 Y C 0.390 176.278 175.900 -0.020 0.000 0.987 213 Y CA -0.828 57.264 58.100 -0.013 0.000 1.044 213 Y CB 0.852 39.312 38.460 -0.001 0.000 1.245 213 Y HN 0.636 nan 8.280 nan 0.000 0.461 214 T N 4.920 119.487 114.554 0.020 0.000 2.901 214 T HA 0.259 4.609 4.350 0.000 0.000 0.301 214 T C -2.416 172.279 174.700 -0.008 0.000 1.012 214 T CA -0.726 61.343 62.100 -0.051 0.000 1.135 214 T CB 0.333 69.178 68.868 -0.037 0.000 0.936 214 T HN 0.447 nan 8.240 nan 0.000 0.539 215 P HA 0.133 nan 4.420 nan 0.000 0.269 215 P C -0.181 177.130 177.300 0.019 0.000 1.209 215 P CA -0.285 62.806 63.100 -0.015 0.000 0.776 215 P CB 0.462 32.130 31.700 -0.055 0.000 0.876 216 S N 1.198 116.931 115.700 0.055 0.000 2.585 216 S HA 0.100 4.570 4.470 0.000 0.000 0.273 216 S C 0.429 175.034 174.600 0.008 0.000 1.339 216 S CA -0.407 57.813 58.200 0.033 0.000 1.028 216 S CB 0.134 63.363 63.200 0.048 0.000 0.906 216 S HN 0.412 nan 8.310 nan 0.000 0.528 220 I N 2.009 122.617 120.570 0.062 0.000 2.252 220 I HA -0.118 4.052 4.170 0.000 0.000 0.245 220 I C 2.655 178.837 176.117 0.108 0.000 1.102 220 I CA 1.768 63.114 61.300 0.078 0.000 1.385 220 I CB -1.379 36.661 38.000 0.068 0.000 1.064 220 I HN 0.134 nan 8.210 nan 0.000 0.414 221 A N 1.219 124.113 122.820 0.124 0.000 1.908 221 A HA -0.235 4.085 4.320 0.000 0.000 0.218 221 A C 2.372 180.052 177.584 0.160 0.000 1.181 221 A CA 1.783 53.923 52.037 0.172 0.000 0.627 221 A CB -0.556 18.587 19.000 0.238 0.000 0.818 221 A HN 0.388 nan 8.150 nan 0.000 0.445 222 K N -0.946 119.529 120.400 0.125 0.000 2.097 222 K HA -0.150 4.170 4.320 0.000 0.000 0.205 222 K C 2.087 178.751 176.600 0.107 0.000 1.050 222 K CA 1.420 57.771 56.287 0.107 0.000 0.938 222 K CB -0.065 32.482 32.500 0.079 0.000 0.718 222 K HN 0.482 nan 8.250 nan 0.000 0.442 223 E N 1.406 121.666 120.200 0.099 0.000 2.152 223 E HA -0.079 4.271 4.350 0.000 0.000 0.192 223 E C 1.736 178.399 176.600 0.105 0.000 0.983 223 E CA 0.878 57.335 56.400 0.094 0.000 0.818 223 E CB -0.106 29.646 29.700 0.087 0.000 0.758 223 E HN 0.188 nan 8.360 nan 0.000 0.467 224 L N 0.704 121.999 121.223 0.119 0.000 2.093 224 L HA -0.132 4.208 4.340 0.000 0.000 0.208 224 L C 2.349 179.307 176.870 0.147 0.000 1.085 224 L CA 1.493 56.407 54.840 0.123 0.000 0.755 224 L CB -0.473 41.666 42.059 0.134 0.000 0.904 224 L HN 0.264 nan 8.230 nan 0.000 0.435 225 D N 0.259 120.767 120.400 0.180 0.000 2.097 225 D HA -0.225 4.415 4.640 0.000 0.000 0.195 225 D C 2.253 178.700 176.300 0.246 0.000 0.989 225 D CA 1.198 55.355 54.000 0.262 0.000 0.827 225 D CB 0.084 41.014 40.800 0.216 0.000 0.966 225 D HN 0.104 nan 8.370 nan 0.000 0.456 226 R N 0.369 120.960 120.500 0.152 0.000 2.080 226 R HA -0.131 4.209 4.340 0.000 0.000 0.236 226 R C 2.551 178.868 176.300 0.027 0.000 1.137 226 R CA 1.693 57.849 56.100 0.093 0.000 0.943 226 R CB -0.685 29.664 30.300 0.081 0.000 0.846 226 R HN 0.330 nan 8.270 nan 0.000 0.431 227 V N -1.813 118.122 119.914 0.036 0.000 2.548 227 V HA -0.085 4.035 4.120 0.000 0.000 0.249 227 V C 2.212 178.286 176.094 -0.033 0.000 1.055 227 V CA 1.318 63.620 62.300 0.003 0.000 1.065 227 V CB -0.527 31.306 31.823 0.017 0.000 0.681 227 V HN 0.162 nan 8.190 nan 0.000 0.462 228 I N 1.836 122.394 120.570 -0.020 0.000 2.353 228 I HA -0.017 4.153 4.170 0.000 0.000 0.248 228 I C 2.734 178.686 176.117 -0.276 0.000 1.119 228 I CA 1.463 62.732 61.300 -0.052 0.000 1.417 228 I CB -0.898 37.137 38.000 0.057 0.000 1.078 228 I HN 0.448 nan 8.210 nan 0.000 0.421 229 G N 0.835 109.307 108.800 -0.547 0.000 2.448 229 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 229 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 229 G C 1.748 176.327 174.900 -0.535 0.000 1.127 229 G CA 0.326 44.643 45.100 -1.305 0.000 0.766 229 G HN 0.336 nan 8.290 nan 0.000 0.552 230 R N 0.290 120.641 120.500 -0.248 0.000 2.300 230 R HA 0.337 4.677 4.340 0.000 0.000 0.199 230 R C 1.040 177.314 176.300 -0.044 0.000 0.920 230 R CA 0.200 56.233 56.100 -0.112 0.000 1.046 230 R CB 0.265 30.522 30.300 -0.072 0.000 0.984 230 R HN 0.272 nan 8.270 nan 0.000 0.493 231 A N 2.590 125.392 122.820 -0.029 0.000 2.524 231 A HA 0.172 4.493 4.320 0.000 0.000 0.250 231 A C -1.595 176.068 177.584 0.132 0.000 1.078 231 A CA -1.052 51.022 52.037 0.061 0.000 0.761 231 A CB 0.309 19.341 19.000 0.053 0.000 1.012 231 A HN -0.031 nan 8.150 nan 0.000 0.500 232 P HA 0.021 nan 4.420 nan 0.000 0.215 232 P C 1.129 178.535 177.300 0.176 0.000 1.157 232 P CA 1.728 64.906 63.100 0.131 0.000 0.859 232 P CB 0.293 32.087 31.700 0.157 0.000 0.786 233 G N -1.443 107.457 108.800 0.167 0.000 3.392 233 G HA2 0.299 4.259 3.960 0.000 0.000 0.185 233 G HA3 0.299 4.259 3.960 0.000 0.000 0.185 233 G C -0.545 174.415 174.900 0.099 0.000 1.206 233 G CA -0.569 44.613 45.100 0.136 0.000 0.776 233 G HN -0.089 nan 8.290 nan 0.000 0.697 234 R N -0.834 119.706 120.500 0.067 0.000 2.694 234 R HA 0.432 4.772 4.340 0.000 0.000 0.268 234 R C -1.036 175.298 176.300 0.058 0.000 1.061 234 R CA -0.016 56.099 56.100 0.025 0.000 1.133 234 R CB 1.067 31.395 30.300 0.047 0.000 1.020 234 R HN 0.127 nan 8.270 nan 0.000 0.475 235 V N 3.585 123.478 119.914 -0.035 0.000 2.483 235 V HA 0.349 4.469 4.120 0.000 0.000 0.297 235 V C -0.942 175.109 176.094 -0.071 0.000 1.027 235 V CA -0.619 61.694 62.300 0.022 0.000 0.855 235 V CB 1.314 33.134 31.823 -0.005 0.000 0.995 235 V HN 0.476 nan 8.190 nan 0.000 0.424 236 F N 3.548 123.460 119.950 -0.062 0.000 2.450 236 F HA 0.758 5.286 4.527 0.000 0.000 0.332 236 F C 0.057 175.820 175.800 -0.060 0.000 1.093 236 F CA -0.843 57.113 58.000 -0.073 0.000 1.003 236 F CB 2.115 41.053 39.000 -0.104 0.000 1.151 236 F HN 0.159 nan 8.300 nan 0.000 0.474 237 V N 1.736 121.705 119.914 0.091 0.000 2.569 237 V HA 0.505 4.625 4.120 0.000 0.000 0.301 237 V C -0.503 175.607 176.094 0.026 0.000 1.044 237 V CA -0.861 61.470 62.300 0.052 0.000 0.874 237 V CB 2.071 33.916 31.823 0.038 0.000 1.002 237 V HN 0.842 nan 8.190 nan 0.000 0.424 238 T N 0.667 115.221 114.554 0.001 0.000 2.855 238 T HA 0.868 5.218 4.350 0.000 0.000 0.281 238 T C -0.380 174.276 174.700 -0.073 0.000 1.007 238 T CA -0.571 61.497 62.100 -0.053 0.000 1.009 238 T CB 2.114 70.927 68.868 -0.091 0.000 0.983 238 T HN 0.810 nan 8.240 nan 0.000 0.455 239 T N 0.727 115.208 114.554 -0.123 0.000 2.677 239 T HA 0.505 4.855 4.350 0.000 0.000 0.305 239 T C -1.611 172.945 174.700 -0.240 0.000 1.569 239 T CA -0.789 61.235 62.100 -0.127 0.000 0.984 239 T CB 0.423 69.311 68.868 0.034 0.000 1.629 239 T HN 0.470 nan 8.240 nan 0.000 0.494 240 F N 1.638 121.356 119.950 -0.386 0.000 2.459 240 F HA 0.532 5.059 4.527 -0.000 0.000 0.346 240 F C 1.789 177.547 175.800 -0.071 0.000 1.128 240 F CA 0.182 57.984 58.000 -0.331 0.000 1.268 240 F CB 0.580 39.216 39.000 -0.605 0.000 1.161 240 F HN 0.755 nan 8.300 nan 0.000 0.583 241 A N 1.097 124.053 122.820 0.227 0.000 1.972 241 A HA -0.158 4.162 4.320 0.000 0.000 0.219 241 A C 2.055 179.932 177.584 0.488 0.000 1.169 241 A CA 1.841 54.058 52.037 0.301 0.000 0.635 241 A CB -1.004 18.141 19.000 0.242 0.000 0.810 241 A HN 0.716 nan 8.150 nan 0.000 0.446 242 S N -1.255 114.783 115.700 0.563 0.000 2.593 242 S HA 0.028 4.498 4.470 0.000 0.000 0.217 242 S C 0.312 175.205 174.600 0.490 0.000 0.966 242 S CA -0.094 58.388 58.200 0.470 0.000 0.914 242 S CB -0.518 62.969 63.200 0.477 0.000 0.776 242 S HN 0.530 nan 8.310 nan 0.000 0.523 243 H N 2.434 121.655 119.070 0.251 0.000 2.970 243 H HA 0.338 4.894 4.556 0.000 0.000 0.226 243 H C 1.195 176.579 175.328 0.093 0.000 1.909 243 H CA -1.331 54.831 56.048 0.189 0.000 1.388 243 H CB -0.536 29.355 29.762 0.215 0.000 1.773 243 H HN 0.243 nan 8.280 nan 0.000 0.559 244 I N 0.067 120.681 120.570 0.073 0.000 2.264 244 I HA -0.287 3.883 4.170 0.000 0.000 0.248 244 I C 2.053 178.144 176.117 -0.043 0.000 1.111 244 I CA 1.217 62.497 61.300 -0.033 0.000 1.382 244 I CB -0.577 37.328 38.000 -0.158 0.000 1.060 244 I HN 0.583 nan 8.210 nan 0.000 0.418 245 H N 0.371 119.436 119.070 -0.008 0.000 2.326 245 H HA -0.115 4.441 4.556 0.000 0.000 0.301 245 H C 2.358 177.659 175.328 -0.044 0.000 1.081 245 H CA 1.545 57.562 56.048 -0.051 0.000 1.334 245 H CB -0.250 29.484 29.762 -0.047 0.000 1.385 245 H HN 0.136 nan 8.280 nan 0.000 0.504 246 R N 1.151 121.754 120.500 0.171 0.000 2.081 246 R HA -0.040 4.300 4.340 0.000 0.000 0.235 246 R C 2.484 178.833 176.300 0.081 0.000 1.131 246 R CA 0.900 57.089 56.100 0.149 0.000 0.960 246 R CB -0.898 29.549 30.300 0.246 0.000 0.856 246 R HN 0.295 nan 8.270 nan 0.000 0.436 247 I N 0.234 120.847 120.570 0.072 0.000 2.226 247 I HA -0.286 3.884 4.170 0.000 0.000 0.245 247 I C 2.287 178.356 176.117 -0.079 0.000 1.100 247 I CA 1.498 62.812 61.300 0.023 0.000 1.374 247 I CB -0.286 37.740 38.000 0.044 0.000 1.057 247 I HN 0.271 nan 8.210 nan 0.000 0.413 248 Q N 0.797 120.493 119.800 -0.175 0.000 2.084 248 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 248 Q C 2.225 177.867 176.000 -0.597 0.000 0.978 248 Q CA 2.120 57.641 55.803 -0.470 0.000 0.844 248 Q CB -0.202 28.173 28.738 -0.605 0.000 0.898 248 Q HN 0.347 nan 8.270 nan 0.000 0.426 249 S N -0.921 114.606 115.700 -0.289 0.000 2.368 249 S HA -0.114 4.356 4.470 0.000 0.000 0.225 249 S C 1.886 176.535 174.600 0.081 0.000 1.030 249 S CA 1.225 59.410 58.200 -0.025 0.000 0.999 249 S CB -0.368 62.881 63.200 0.081 0.000 0.844 249 S HN 0.274 nan 8.310 nan 0.000 0.459 250 V N 2.155 122.093 119.914 0.040 0.000 2.295 250 V HA -0.167 3.953 4.120 0.000 0.000 0.246 250 V C 2.079 178.219 176.094 0.077 0.000 1.049 250 V CA 1.551 63.895 62.300 0.073 0.000 1.024 250 V CB -0.664 31.190 31.823 0.052 0.000 0.648 250 V HN 0.443 nan 8.190 nan 0.000 0.447 251 I N -1.309 119.269 120.570 0.013 0.000 2.194 251 I HA -0.290 3.880 4.170 0.000 0.000 0.246 251 I C 2.461 178.676 176.117 0.163 0.000 1.093 251 I CA 1.825 63.147 61.300 0.035 0.000 1.355 251 I CB -0.400 37.570 38.000 -0.050 0.000 1.046 251 I HN 0.400 nan 8.210 nan 0.000 0.413 252 W N 0.848 122.176 121.300 0.046 0.000 2.358 252 W HA -0.123 4.537 4.660 -0.000 0.000 0.303 252 W C 2.832 179.362 176.519 0.018 0.000 1.208 252 W CA 1.214 58.575 57.345 0.026 0.000 1.274 252 W CB -1.201 28.276 29.460 0.029 0.000 1.138 252 W HN 0.147 nan 8.180 nan 0.000 0.515 253 A N 0.439 123.435 122.820 0.293 0.000 1.877 253 A HA -0.046 4.274 4.320 0.000 0.000 0.216 253 A C 2.240 179.952 177.584 0.214 0.000 1.186 253 A CA 2.863 55.040 52.037 0.233 0.000 0.620 253 A CB -1.174 17.964 19.000 0.231 0.000 0.822 253 A HN 0.127 nan 8.150 nan 0.000 0.443 254 A N -0.101 122.819 122.820 0.166 0.000 1.877 254 A HA -0.202 4.118 4.320 0.000 0.000 0.216 254 A C 1.892 179.531 177.584 0.093 0.000 1.186 254 A CA 1.741 53.852 52.037 0.123 0.000 0.620 254 A CB -0.621 18.424 19.000 0.076 0.000 0.822 254 A HN 0.636 nan 8.150 nan 0.000 0.443 255 E N -0.653 119.602 120.200 0.090 0.000 2.204 255 E HA -0.181 4.170 4.350 0.000 0.000 0.195 255 E C 1.973 178.551 176.600 -0.036 0.000 0.990 255 E CA 1.194 57.625 56.400 0.052 0.000 0.821 255 E CB -0.093 29.667 29.700 0.100 0.000 0.750 255 E HN 0.680 nan 8.360 nan 0.000 0.477 256 K N 0.160 120.487 120.400 -0.121 0.000 2.217 256 K HA -0.113 4.207 4.320 0.000 0.000 0.202 256 K C 0.469 176.726 176.600 -0.572 0.000 1.051 256 K CA 0.955 57.012 56.287 -0.383 0.000 0.952 256 K CB 0.179 32.342 32.500 -0.562 0.000 0.736 256 K HN 0.125 nan 8.250 nan 0.000 0.453 257 Y N -0.303 119.998 120.300 0.001 0.000 2.681 257 Y HA 0.296 4.846 4.550 0.000 0.000 0.267 257 Y C 0.905 176.767 175.900 -0.062 0.000 1.166 257 Y CA -0.172 57.913 58.100 -0.025 0.000 1.209 257 Y CB 0.897 39.329 38.460 -0.045 0.000 1.161 257 Y HN 0.220 nan 8.280 nan 0.000 0.534 258 G N 0.978 109.792 108.800 0.023 0.000 2.168 258 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 258 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 258 G C 0.358 175.247 174.900 -0.020 0.000 0.997 258 G CA -0.145 44.959 45.100 0.006 0.000 0.708 258 G HN 0.367 nan 8.290 nan 0.000 0.520 259 R N -0.041 120.449 120.500 -0.016 0.000 2.410 259 R HA 0.523 4.863 4.340 0.000 0.000 0.288 259 R C 0.381 176.663 176.300 -0.029 0.000 1.051 259 R CA -0.385 55.685 56.100 -0.050 0.000 1.021 259 R CB 0.898 31.167 30.300 -0.050 0.000 1.032 259 R HN 0.182 nan 8.270 nan 0.000 0.481 260 K N 1.346 121.702 120.400 -0.074 0.000 2.130 260 K HA 0.285 4.605 4.320 0.000 0.000 0.268 260 K C -0.757 175.825 176.600 -0.029 0.000 0.983 260 K CA -0.574 55.672 56.287 -0.068 0.000 0.893 260 K CB 1.791 34.123 32.500 -0.280 0.000 1.066 260 K HN 0.211 nan 8.250 nan 0.000 0.450 261 V N 3.051 123.016 119.914 0.084 0.000 2.364 261 V HA 0.335 4.455 4.120 0.000 0.000 0.272 261 V C 0.208 176.373 176.094 0.120 0.000 1.036 261 V CA -0.532 61.810 62.300 0.070 0.000 0.880 261 V CB 0.810 32.675 31.823 0.071 0.000 0.991 261 V HN 0.915 nan 8.190 nan 0.000 0.460 265 G N 4.120 112.919 108.800 -0.002 0.000 3.071 265 G HA2 -0.078 3.882 3.960 0.000 0.000 0.620 265 G HA3 -0.078 3.882 3.960 0.000 0.000 0.620 265 G C 0.458 175.331 174.900 -0.045 0.000 1.204 265 G CA 0.051 45.139 45.100 -0.019 0.000 1.200 265 G HN 0.669 nan 8.290 nan 0.000 0.530 266 R N 1.591 122.064 120.500 -0.046 0.000 2.162 266 R HA -0.193 4.147 4.340 0.000 0.000 0.245 266 R C 2.329 178.542 176.300 -0.144 0.000 1.129 266 R CA 2.703 58.760 56.100 -0.072 0.000 0.940 266 R CB -0.535 29.728 30.300 -0.061 0.000 0.875 266 R HN 1.322 nan 8.270 nan 0.000 0.437 270 K N 0.817 121.179 120.400 -0.063 0.000 2.009 270 K HA -0.140 4.180 4.320 0.000 0.000 0.210 270 K C 2.033 178.720 176.600 0.144 0.000 1.049 270 K CA 2.108 58.382 56.287 -0.022 0.000 0.929 270 K CB -0.069 32.350 32.500 -0.135 0.000 0.714 270 K HN 0.084 nan 8.250 nan 0.000 0.440 271 F N 1.379 121.352 119.950 0.038 0.000 2.171 271 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 271 F C 2.619 178.431 175.800 0.020 0.000 1.090 271 F CA 0.856 58.875 58.000 0.033 0.000 1.293 271 F CB -0.964 38.069 39.000 0.055 0.000 1.013 271 F HN 0.047 nan 8.300 nan 0.000 0.486 272 S N -0.450 115.376 115.700 0.209 0.000 2.383 272 S HA -0.167 4.303 4.470 0.000 0.000 0.227 272 S C 2.097 176.750 174.600 0.089 0.000 1.026 272 S CA 0.933 59.204 58.200 0.118 0.000 0.981 272 S CB -0.187 63.060 63.200 0.078 0.000 0.818 272 S HN 0.170 nan 8.310 nan 0.000 0.472 273 R N 1.252 121.803 120.500 0.084 0.000 2.080 273 R HA 0.032 4.372 4.340 0.000 0.000 0.236 273 R C 2.058 178.402 176.300 0.075 0.000 1.137 273 R CA 1.431 57.568 56.100 0.062 0.000 0.943 273 R CB -0.638 29.694 30.300 0.052 0.000 0.846 273 R HN 0.398 nan 8.270 nan 0.000 0.431 274 I N -0.104 120.526 120.570 0.100 0.000 2.163 274 I HA -0.297 3.873 4.170 0.000 0.000 0.243 274 I C 2.336 178.501 176.117 0.081 0.000 1.085 274 I CA 1.487 62.839 61.300 0.086 0.000 1.347 274 I CB -0.405 37.652 38.000 0.095 0.000 1.044 274 I HN 0.286 nan 8.210 nan 0.000 0.408 275 A N 0.681 123.547 122.820 0.077 0.000 1.933 275 A HA -0.165 4.155 4.320 0.000 0.000 0.218 275 A C 2.311 179.983 177.584 0.147 0.000 1.175 275 A CA 1.447 53.546 52.037 0.104 0.000 0.628 275 A CB -0.813 18.227 19.000 0.067 0.000 0.814 275 A HN 0.379 nan 8.150 nan 0.000 0.444 276 L N -0.852 120.427 121.223 0.093 0.000 1.994 276 L HA -0.210 4.130 4.340 0.000 0.000 0.208 276 L C 2.666 179.579 176.870 0.072 0.000 1.071 276 L CA 1.743 56.626 54.840 0.071 0.000 0.745 276 L CB -0.621 41.464 42.059 0.043 0.000 0.892 276 L HN 0.470 nan 8.230 nan 0.000 0.431 277 E N 0.143 120.386 120.200 0.071 0.000 2.070 277 E HA -0.252 4.098 4.350 0.000 0.000 0.197 277 E C 2.107 178.756 176.600 0.080 0.000 1.004 277 E CA 1.317 57.755 56.400 0.063 0.000 0.805 277 E CB -0.197 29.538 29.700 0.059 0.000 0.744 277 E HN 0.466 nan 8.360 nan 0.000 0.451 278 L N -0.674 120.630 121.223 0.136 0.000 2.610 278 L HA 0.096 4.436 4.340 0.000 0.000 0.232 278 L C 1.456 178.392 176.870 0.110 0.000 1.149 278 L CA 0.432 55.386 54.840 0.190 0.000 0.872 278 L CB -0.053 42.216 42.059 0.349 0.000 0.992 278 L HN 0.360 nan 8.230 nan 0.000 0.447 279 G N -1.233 107.611 108.800 0.074 0.000 2.157 279 G HA2 -0.337 3.623 3.960 0.000 0.000 0.248 279 G HA3 -0.337 3.623 3.960 0.000 0.000 0.248 279 G C 0.422 175.247 174.900 -0.125 0.000 0.979 279 G CA 0.174 45.245 45.100 -0.048 0.000 0.650 279 G HN 0.331 nan 8.290 nan 0.000 0.529 280 Y N -0.254 120.045 120.300 -0.002 0.000 2.475 280 Y HA 0.484 5.034 4.550 -0.000 0.000 0.289 280 Y C 1.789 177.674 175.900 -0.025 0.000 1.121 280 Y CA 0.628 58.718 58.100 -0.015 0.000 1.257 280 Y CB 0.332 38.765 38.460 -0.045 0.000 1.026 280 Y HN 0.285 nan 8.280 nan 0.000 0.555 281 L N 0.551 121.840 121.223 0.111 0.000 2.342 281 L HA 0.462 4.802 4.340 0.000 0.000 0.271 281 L C -0.701 176.189 176.870 0.032 0.000 1.008 281 L CA -0.845 54.016 54.840 0.035 0.000 0.818 281 L CB 2.214 44.291 42.059 0.029 0.000 1.296 281 L HN -0.139 nan 8.230 nan 0.000 0.427 282 K N 2.341 122.754 120.400 0.022 0.000 2.443 282 K HA 0.655 4.975 4.320 0.000 0.000 0.252 282 K C -1.614 175.032 176.600 0.077 0.000 0.933 282 K CA -0.641 55.688 56.287 0.071 0.000 0.792 282 K CB 2.931 35.515 32.500 0.139 0.000 1.185 282 K HN 0.188 nan 8.250 nan 0.000 0.425 283 V N 3.907 123.864 119.914 0.072 0.000 2.525 283 V HA 0.155 4.275 4.120 0.000 0.000 0.299 283 V C 0.734 176.875 176.094 0.079 0.000 1.034 283 V CA -0.889 61.457 62.300 0.076 0.000 0.863 283 V CB 1.616 33.464 31.823 0.042 0.000 0.999 283 V HN 0.689 nan 8.190 nan 0.000 0.423 284 K N 1.603 122.063 120.400 0.099 0.000 2.032 284 K HA -0.133 4.187 4.320 0.000 0.000 0.209 284 K C 1.160 177.800 176.600 0.066 0.000 1.048 284 K CA 1.809 58.144 56.287 0.079 0.000 0.927 284 K CB 0.154 32.702 32.500 0.079 0.000 0.712 284 K HN 0.795 nan 8.250 nan 0.000 0.441 285 D N -0.196 120.252 120.400 0.080 0.000 2.685 285 D HA 0.071 4.711 4.640 0.000 0.000 0.254 285 D C 0.371 176.687 176.300 0.026 0.000 1.414 285 D CA 0.323 54.373 54.000 0.084 0.000 1.145 285 D CB 0.787 41.690 40.800 0.171 0.000 0.941 285 D HN 0.171 nan 8.370 nan 0.000 0.250 286 R N -0.997 119.502 120.500 -0.002 0.000 2.752 286 R HA 0.387 4.727 4.340 0.000 0.000 0.277 286 R C -1.393 174.790 176.300 -0.194 0.000 1.024 286 R CA -0.769 55.243 56.100 -0.147 0.000 0.866 286 R CB 0.138 30.267 30.300 -0.284 0.000 1.278 286 R HN 0.116 nan 8.270 nan 0.000 0.473 287 L N 2.101 123.203 121.223 -0.202 0.000 2.292 287 L HA 0.477 4.817 4.340 0.000 0.000 0.284 287 L C -0.778 175.949 176.870 -0.239 0.000 1.065 287 L CA -0.755 54.025 54.840 -0.100 0.000 0.806 287 L CB 0.617 42.652 42.059 -0.039 0.000 1.175 287 L HN 0.491 nan 8.230 nan 0.000 0.431 288 Y N 0.268 120.559 120.300 -0.015 0.000 2.596 288 Y HA 0.485 5.035 4.550 0.000 0.000 0.326 288 Y C 0.945 176.831 175.900 -0.023 0.000 1.167 288 Y CA -0.803 57.287 58.100 -0.017 0.000 1.246 288 Y CB 1.464 39.911 38.460 -0.022 0.000 1.347 288 Y HN 0.573 nan 8.280 nan 0.000 0.515 289 T N -2.363 112.288 114.554 0.162 0.000 2.923 289 T HA 0.381 4.731 4.350 0.000 0.000 0.281 289 T C 0.904 175.640 174.700 0.061 0.000 0.995 289 T CA -0.737 61.409 62.100 0.076 0.000 0.985 289 T CB 0.589 69.489 68.868 0.054 0.000 1.114 289 T HN 0.596 nan 8.240 nan 0.000 0.548 290 L N 0.219 121.457 121.223 0.026 0.000 2.017 290 L HA -0.076 4.264 4.340 0.000 0.000 0.208 290 L C 3.049 179.924 176.870 0.009 0.000 1.073 290 L CA 1.355 56.196 54.840 0.002 0.000 0.745 290 L CB -0.584 41.479 42.059 0.008 0.000 0.894 290 L HN 0.698 nan 8.230 nan 0.000 0.432 291 E N 0.558 120.773 120.200 0.026 0.000 2.058 291 E HA -0.242 4.108 4.350 0.000 0.000 0.194 291 E C 1.972 178.585 176.600 0.022 0.000 0.997 291 E CA 1.385 57.799 56.400 0.024 0.000 0.801 291 E CB -0.302 29.415 29.700 0.029 0.000 0.746 291 E HN 0.583 nan 8.360 nan 0.000 0.450 292 E N 0.235 120.464 120.200 0.049 0.000 2.331 292 E HA -0.103 4.247 4.350 0.000 0.000 0.199 292 E C 1.727 178.315 176.600 -0.020 0.000 1.008 292 E CA 0.541 56.980 56.400 0.063 0.000 0.843 292 E CB 0.150 29.968 29.700 0.197 0.000 0.761 292 E HN -0.007 nan 8.360 nan 0.000 0.507 293 V N 0.403 120.291 119.914 -0.043 0.000 3.556 293 V HA 0.008 4.128 4.120 0.000 0.000 0.287 293 V C 1.778 177.826 176.094 -0.076 0.000 1.422 293 V CA 0.134 62.368 62.300 -0.110 0.000 1.038 293 V CB 0.145 31.887 31.823 -0.135 0.000 0.850 293 V HN 0.055 nan 8.190 nan 0.000 0.437 294 K N 0.279 120.654 120.400 -0.041 0.000 2.218 294 K HA -0.191 4.129 4.320 0.000 0.000 0.205 294 K C 0.801 177.386 176.600 -0.025 0.000 1.046 294 K CA 1.825 58.097 56.287 -0.026 0.000 0.933 294 K CB 0.028 32.524 32.500 -0.006 0.000 0.728 294 K HN 0.497 nan 8.250 nan 0.000 0.454 295 D N 0.440 120.822 120.400 -0.031 0.000 2.424 295 D HA 0.099 4.739 4.640 0.000 0.000 0.220 295 D C 0.125 176.404 176.300 -0.034 0.000 1.150 295 D CA 0.024 54.009 54.000 -0.025 0.000 0.831 295 D CB 0.394 41.184 40.800 -0.017 0.000 0.981 295 D HN 0.171 nan 8.370 nan 0.000 0.500 296 L N 1.109 122.301 121.223 -0.051 0.000 2.399 296 L HA 0.337 4.678 4.340 0.000 0.000 0.265 296 L C -2.018 174.833 176.870 -0.032 0.000 1.089 296 L CA -1.776 53.031 54.840 -0.055 0.000 0.802 296 L CB 0.533 42.534 42.059 -0.096 0.000 1.180 296 L HN -0.320 nan 8.230 nan 0.000 0.454 297 P HA 0.026 nan 4.420 nan 0.000 0.269 297 P C -0.210 177.101 177.300 0.018 0.000 1.209 297 P CA -0.232 62.876 63.100 0.014 0.000 0.776 297 P CB 0.515 32.238 31.700 0.038 0.000 0.876 298 D N 0.477 120.896 120.400 0.033 0.000 2.133 298 D HA -0.227 4.413 4.640 0.000 0.000 0.195 298 D C 1.503 177.837 176.300 0.058 0.000 0.997 298 D CA 1.715 55.736 54.000 0.035 0.000 0.840 298 D CB -0.608 40.222 40.800 0.050 0.000 0.947 298 D HN 0.590 nan 8.370 nan 0.000 0.452 299 H N 0.444 119.509 119.070 -0.008 0.000 2.543 299 H HA 0.005 4.561 4.556 0.000 0.000 0.286 299 H C 1.125 176.452 175.328 -0.001 0.000 1.037 299 H CA 1.117 57.164 56.048 -0.001 0.000 1.250 299 H CB 0.066 29.832 29.762 0.007 0.000 1.373 299 H HN 0.151 nan 8.280 nan 0.000 0.580 300 Q N -0.362 119.400 119.800 -0.064 0.000 2.198 300 Q HA 0.240 4.580 4.340 0.000 0.000 0.209 300 Q C -0.865 175.064 176.000 -0.119 0.000 0.848 300 Q CA -0.196 55.540 55.803 -0.112 0.000 0.974 300 Q CB 1.491 30.194 28.738 -0.060 0.000 1.115 300 Q HN 0.119 nan 8.270 nan 0.000 0.494 301 V N 1.339 121.182 119.914 -0.118 0.000 2.604 301 V HA 0.486 4.606 4.120 0.000 0.000 0.305 301 V C -0.830 175.168 176.094 -0.160 0.000 1.043 301 V CA -0.827 61.388 62.300 -0.142 0.000 0.888 301 V CB 2.199 33.929 31.823 -0.154 0.000 0.995 301 V HN 0.141 nan 8.190 nan 0.000 0.429 302 L N 5.672 126.798 121.223 -0.160 0.000 2.409 302 L HA 0.688 5.028 4.340 0.000 0.000 0.272 302 L C -1.242 175.504 176.870 -0.207 0.000 0.980 302 L CA -0.272 54.469 54.840 -0.165 0.000 0.826 302 L CB 1.572 43.588 42.059 -0.072 0.000 1.268 302 L HN 0.582 nan 8.230 nan 0.000 0.407 303 I N 5.294 125.663 120.570 -0.336 0.000 2.404 303 I HA 0.330 4.500 4.170 0.000 0.000 0.293 303 I C -1.022 174.992 176.117 -0.171 0.000 0.992 303 I CA -0.772 60.332 61.300 -0.325 0.000 1.149 303 I CB 1.883 39.496 38.000 -0.645 0.000 1.315 303 I HN 0.375 nan 8.210 nan 0.000 0.446 304 L N 6.373 127.542 121.223 -0.090 0.000 2.287 304 L HA 0.805 5.145 4.340 0.000 0.000 0.287 304 L C -0.200 176.650 176.870 -0.034 0.000 1.022 304 L CA -0.278 54.541 54.840 -0.036 0.000 0.814 304 L CB 1.010 43.062 42.059 -0.012 0.000 1.217 304 L HN 0.759 nan 8.230 nan 0.000 0.420 305 A N 2.822 125.628 122.820 -0.024 0.000 2.556 305 A HA 0.898 5.218 4.320 0.000 0.000 0.294 305 A C -0.694 176.850 177.584 -0.066 0.000 1.091 305 A CA -0.314 51.701 52.037 -0.036 0.000 0.704 305 A CB 2.039 21.025 19.000 -0.024 0.000 1.300 305 A HN 0.605 nan 8.150 nan 0.000 0.406 306 T N -1.066 113.439 114.554 -0.081 0.000 2.711 306 T HA 0.616 4.966 4.350 0.000 0.000 0.302 306 T C 0.290 174.921 174.700 -0.115 0.000 1.373 306 T CA 0.252 62.267 62.100 -0.141 0.000 1.000 306 T CB 0.987 69.754 68.868 -0.168 0.000 1.483 306 T HN 1.826 nan 8.240 nan 0.000 0.499 307 G N 0.701 109.401 108.800 -0.166 0.000 2.599 307 G HA2 0.414 4.374 3.960 0.000 0.000 0.264 307 G HA3 0.414 4.374 3.960 0.000 0.000 0.264 307 G C 1.161 176.017 174.900 -0.074 0.000 1.200 307 G CA 0.197 45.229 45.100 -0.112 0.000 0.896 307 G HN 0.720 nan 8.290 nan 0.000 0.536 308 S N -0.106 115.574 115.700 -0.033 0.000 2.383 308 S HA -0.120 4.350 4.470 0.000 0.000 0.229 308 S C 2.104 176.708 174.600 0.007 0.000 1.030 308 S CA 1.116 59.307 58.200 -0.014 0.000 1.002 308 S CB -0.071 63.129 63.200 -0.000 0.000 0.829 308 S HN 0.556 nan 8.310 nan 0.000 0.467 309 Q N -0.268 119.560 119.800 0.046 0.000 2.403 309 Q HA 0.251 4.591 4.340 0.000 0.000 0.203 309 Q C 1.476 177.606 176.000 0.217 0.000 0.932 309 Q CA 0.673 56.582 55.803 0.176 0.000 0.945 309 Q CB 0.319 29.241 28.738 0.306 0.000 1.045 309 Q HN 0.659 nan 8.270 nan 0.000 0.511 310 G N 1.273 110.085 108.800 0.020 0.000 2.201 310 G HA2 -0.239 3.721 3.960 0.000 0.000 0.212 310 G HA3 -0.239 3.721 3.960 0.000 0.000 0.212 310 G C 0.069 174.807 174.900 -0.270 0.000 0.994 310 G CA 0.132 45.246 45.100 0.022 0.000 0.644 310 G HN 0.447 nan 8.290 nan 0.000 0.508 311 Q N 0.638 120.066 119.800 -0.619 0.000 2.256 311 Q HA 0.736 5.076 4.340 0.000 0.000 0.257 311 Q C -2.779 172.819 176.000 -0.671 0.000 0.936 311 Q CA -2.249 52.935 55.803 -1.033 0.000 0.903 311 Q CB 2.250 30.186 28.738 -1.335 0.000 1.263 311 Q HN 0.199 nan 8.270 nan 0.000 0.440 315 V N 2.304 122.214 119.914 -0.006 0.000 2.649 315 V HA 0.343 4.463 4.120 0.000 0.000 0.248 315 V C 2.116 178.200 176.094 -0.017 0.000 1.054 315 V CA 1.584 63.897 62.300 0.021 0.000 1.073 315 V CB -0.344 31.466 31.823 -0.023 0.000 0.699 315 V HN 0.592 nan 8.190 nan 0.000 0.463 316 L N -0.596 120.596 121.223 -0.051 0.000 2.072 316 L HA -0.135 4.205 4.340 0.000 0.000 0.205 316 L C 2.458 179.273 176.870 -0.091 0.000 1.079 316 L CA 1.995 56.774 54.840 -0.102 0.000 0.752 316 L CB -0.676 41.316 42.059 -0.112 0.000 0.906 316 L HN 0.463 nan 8.230 nan 0.000 0.436 317 H N 0.043 119.077 119.070 -0.060 0.000 2.387 317 H HA -0.118 4.438 4.556 0.000 0.000 0.299 317 H C 2.441 177.785 175.328 0.026 0.000 1.090 317 H CA 1.602 57.671 56.048 0.035 0.000 1.332 317 H CB 0.256 30.088 29.762 0.118 0.000 1.386 317 H HN 0.087 nan 8.280 nan 0.000 0.516 318 R N -0.707 119.897 120.500 0.173 0.000 2.090 318 R HA -0.057 4.283 4.340 0.000 0.000 0.228 318 R C 1.878 178.187 176.300 0.016 0.000 1.110 318 R CA 0.849 57.031 56.100 0.137 0.000 0.973 318 R CB -0.011 30.390 30.300 0.170 0.000 0.869 318 R HN 0.236 nan 8.270 nan 0.000 0.440 319 L N 0.121 121.298 121.223 -0.077 0.000 2.201 319 L HA -0.057 4.283 4.340 0.000 0.000 0.212 319 L C 2.128 178.823 176.870 -0.291 0.000 1.105 319 L CA 1.551 56.278 54.840 -0.187 0.000 0.775 319 L CB -0.478 41.414 42.059 -0.278 0.000 0.913 319 L HN 0.144 nan 8.230 nan 0.000 0.440 320 A N -2.138 120.431 122.820 -0.419 0.000 1.887 320 A HA 0.080 4.400 4.320 0.000 0.000 0.212 320 A C 1.590 178.711 177.584 -0.772 0.000 1.198 320 A CA 0.890 52.485 52.037 -0.738 0.000 0.628 320 A CB -0.268 18.026 19.000 -1.177 0.000 0.847 320 A HN 0.248 nan 8.150 nan 0.000 0.449 321 F N -0.936 118.910 119.950 -0.173 0.000 2.322 321 F HA 0.282 4.809 4.527 -0.000 0.000 0.223 321 F C 2.039 177.821 175.800 -0.031 0.000 1.054 321 F CA 0.355 58.283 58.000 -0.120 0.000 1.129 321 F CB -1.031 37.855 39.000 -0.191 0.000 1.438 321 F HN 0.020 nan 8.300 nan 0.000 0.597 322 E N 0.744 121.111 120.200 0.278 0.000 2.197 322 E HA 0.098 4.448 4.350 0.000 0.000 0.205 322 E C 0.749 177.401 176.600 0.087 0.000 1.029 322 E CA 1.562 58.058 56.400 0.161 0.000 0.828 322 E CB -0.599 29.198 29.700 0.161 0.000 0.737 322 E HN 0.603 nan 8.360 nan 0.000 0.464 323 G N -0.349 108.495 108.800 0.072 0.000 2.911 323 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 323 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 323 G C -1.159 173.780 174.900 0.065 0.000 1.136 323 G CA -0.382 44.746 45.100 0.046 0.000 0.764 323 G HN 0.247 nan 8.290 nan 0.000 0.626 324 H N 2.095 121.156 119.070 -0.015 0.000 2.463 324 H HA 0.659 5.215 4.556 0.000 0.000 0.332 324 H C 1.363 176.691 175.328 0.000 0.000 1.127 324 H CA 0.371 56.416 56.048 -0.005 0.000 1.238 324 H CB 1.773 31.529 29.762 -0.010 0.000 1.478 324 H HN 0.859 nan 8.280 nan 0.000 0.499 325 A N 5.454 128.137 122.820 -0.228 0.000 1.930 325 A HA -0.040 4.280 4.320 0.000 0.000 0.217 325 A C 0.911 178.556 177.584 0.102 0.000 1.175 325 A CA 0.972 52.970 52.037 -0.065 0.000 0.627 325 A CB 0.075 18.986 19.000 -0.147 0.000 0.815 325 A HN 0.514 nan 8.150 nan 0.000 0.443 329 I N 2.093 122.514 120.570 -0.249 0.000 2.692 329 I HA 0.291 4.461 4.170 0.000 0.000 0.284 329 I C 0.667 176.671 176.117 -0.188 0.000 1.159 329 I CA 0.662 61.765 61.300 -0.328 0.000 1.423 329 I CB 0.527 38.296 38.000 -0.386 0.000 1.380 329 I HN 0.815 nan 8.210 nan 0.000 0.580 330 K N 6.176 126.478 120.400 -0.162 0.000 2.469 330 K HA 0.632 4.952 4.320 0.000 0.000 0.254 330 K C -3.094 173.422 176.600 -0.141 0.000 0.939 330 K CA -1.932 54.289 56.287 -0.111 0.000 0.812 330 K CB 1.941 34.407 32.500 -0.055 0.000 1.301 330 K HN 0.062 nan 8.250 nan 0.000 0.433 331 P HA -0.038 nan 4.420 nan 0.000 0.260 331 P C 0.515 177.705 177.300 -0.183 0.000 1.172 331 P CA 1.759 64.767 63.100 -0.153 0.000 0.760 331 P CB 0.495 32.146 31.700 -0.082 0.000 0.773 332 G N 2.164 110.744 108.800 -0.366 0.000 2.259 332 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 332 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 332 G C 0.066 174.769 174.900 -0.327 0.000 1.001 332 G CA -0.395 44.503 45.100 -0.337 0.000 0.627 332 G HN 0.487 nan 8.290 nan 0.000 0.501 333 D N 1.320 121.559 120.400 -0.269 0.000 2.382 333 D HA 0.501 5.141 4.640 0.000 0.000 0.240 333 D C 0.236 176.429 176.300 -0.179 0.000 1.146 333 D CA 0.895 54.825 54.000 -0.117 0.000 0.897 333 D CB 1.014 41.760 40.800 -0.090 0.000 1.197 333 D HN 0.107 nan 8.370 nan 0.000 0.432 334 T N 0.951 115.515 114.554 0.018 0.000 2.792 334 T HA 0.429 4.779 4.350 0.000 0.000 0.280 334 T C -0.319 174.415 174.700 0.057 0.000 0.990 334 T CA -0.613 61.515 62.100 0.046 0.000 0.960 334 T CB 1.257 70.198 68.868 0.121 0.000 0.939 334 T HN -0.031 nan 8.240 nan 0.000 0.439 335 V N 5.212 125.101 119.914 -0.041 0.000 2.448 335 V HA 0.537 4.657 4.120 0.000 0.000 0.295 335 V C -0.343 175.725 176.094 -0.042 0.000 1.025 335 V CA -0.807 61.468 62.300 -0.042 0.000 0.859 335 V CB 1.524 33.234 31.823 -0.188 0.000 0.988 335 V HN 0.800 nan 8.190 nan 0.000 0.431 336 I N 5.697 126.272 120.570 0.007 0.000 2.382 336 I HA 0.345 4.515 4.170 0.000 0.000 0.286 336 I C -0.893 175.237 176.117 0.021 0.000 1.002 336 I CA -0.658 60.647 61.300 0.009 0.000 1.135 336 I CB 1.774 39.791 38.000 0.027 0.000 1.288 336 I HN 0.370 nan 8.210 nan 0.000 0.448 337 L N 5.609 126.853 121.223 0.034 0.000 2.356 337 L HA 0.167 4.507 4.340 0.000 0.000 0.282 337 L C 0.995 177.888 176.870 0.039 0.000 1.132 337 L CA 0.531 55.383 54.840 0.021 0.000 0.923 337 L CB 0.680 42.763 42.059 0.040 0.000 1.278 337 L HN 0.508 nan 8.230 nan 0.000 0.436 338 S N 1.586 117.307 115.700 0.035 0.000 3.149 338 S HA 0.466 4.936 4.470 0.000 0.000 0.228 338 S C 0.005 174.614 174.600 0.015 0.000 1.393 338 S CA -0.071 58.185 58.200 0.093 0.000 1.224 338 S CB -0.655 62.627 63.200 0.135 0.000 1.112 338 S HN 0.729 nan 8.310 nan 0.000 0.502 339 S N 0.100 115.642 115.700 -0.264 0.000 2.611 339 S HA 0.556 5.026 4.470 0.000 0.000 0.270 339 S C -0.715 173.585 174.600 -0.499 0.000 1.131 339 S CA -0.844 57.021 58.200 -0.558 0.000 0.826 339 S CB 0.952 64.133 63.200 -0.033 0.000 1.095 339 S HN 0.440 nan 8.310 nan 0.000 0.461 340 S N 0.321 115.815 115.700 -0.344 0.000 2.608 340 S HA 0.842 5.312 4.470 0.000 0.000 0.291 340 S C -2.975 171.692 174.600 0.111 0.000 1.146 340 S CA -1.283 56.906 58.200 -0.019 0.000 1.043 340 S CB 0.190 63.473 63.200 0.139 0.000 1.037 340 S HN 0.638 nan 8.310 nan 0.000 0.520 341 P HA 0.240 nan 4.420 nan 0.000 0.271 341 P C -0.278 177.117 177.300 0.159 0.000 1.218 341 P CA -0.529 62.635 63.100 0.107 0.000 0.780 341 P CB 0.267 32.015 31.700 0.080 0.000 0.901 342 I N 3.463 124.139 120.570 0.178 0.000 2.813 342 I HA 0.040 4.210 4.170 0.000 0.000 0.287 342 I C -1.882 174.321 176.117 0.143 0.000 1.196 342 I CA -2.158 59.267 61.300 0.208 0.000 1.421 342 I CB -0.533 37.603 38.000 0.227 0.000 1.365 342 I HN 0.202 nan 8.210 nan 0.000 0.591 343 P HA 0.122 nan 4.420 nan 0.000 0.261 343 P C 0.649 178.003 177.300 0.090 0.000 1.183 343 P CA 0.762 63.923 63.100 0.102 0.000 0.761 343 P CB 0.404 32.158 31.700 0.089 0.000 0.785 344 G N 3.192 112.038 108.800 0.077 0.000 2.176 344 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 344 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 344 G C 0.826 175.765 174.900 0.065 0.000 0.986 344 G CA -0.182 44.957 45.100 0.065 0.000 0.643 344 G HN 0.501 nan 8.290 nan 0.000 0.522 345 N N 0.028 118.772 118.700 0.072 0.000 2.171 345 N HA 0.206 4.946 4.740 0.000 0.000 0.212 345 N C 1.353 176.899 175.510 0.061 0.000 1.184 345 N CA 0.710 53.799 53.050 0.065 0.000 0.888 345 N CB 0.245 38.771 38.487 0.065 0.000 1.038 345 N HN 0.595 nan 8.380 nan 0.000 0.517 346 E N 1.227 121.465 120.200 0.064 0.000 2.070 346 E HA -0.200 4.150 4.350 0.000 0.000 0.197 346 E C 0.630 177.260 176.600 0.051 0.000 1.004 346 E CA 1.376 57.813 56.400 0.063 0.000 0.805 346 E CB 0.165 29.906 29.700 0.068 0.000 0.744 346 E HN 0.411 nan 8.360 nan 0.000 0.451 347 E N -0.794 119.435 120.200 0.047 0.000 2.435 347 E HA 0.002 4.352 4.350 0.000 0.000 0.195 347 E C 1.606 178.233 176.600 0.045 0.000 1.029 347 E CA 0.362 56.787 56.400 0.041 0.000 0.865 347 E CB 0.315 30.037 29.700 0.037 0.000 0.833 347 E HN 0.298 nan 8.360 nan 0.000 0.510 348 A N 0.707 123.560 122.820 0.055 0.000 1.970 348 A HA -0.045 4.275 4.320 0.000 0.000 0.216 348 A C 2.332 179.964 177.584 0.080 0.000 1.170 348 A CA 0.533 52.618 52.037 0.080 0.000 0.645 348 A CB -0.142 18.913 19.000 0.091 0.000 0.816 348 A HN 0.096 nan 8.150 nan 0.000 0.447 349 V N 0.989 120.929 119.914 0.044 0.000 2.453 349 V HA -0.193 3.927 4.120 0.000 0.000 0.247 349 V C 2.150 178.222 176.094 -0.037 0.000 1.048 349 V CA 1.857 64.159 62.300 0.003 0.000 1.049 349 V CB -0.908 30.914 31.823 -0.002 0.000 0.672 349 V HN 0.510 nan 8.190 nan 0.000 0.457 350 N N 0.558 119.246 118.700 -0.021 0.000 2.149 350 N HA -0.140 4.600 4.740 0.000 0.000 0.188 350 N C 1.942 177.439 175.510 -0.022 0.000 1.019 350 N CA 1.284 54.306 53.050 -0.047 0.000 0.857 350 N CB -0.315 38.169 38.487 -0.006 0.000 0.997 350 N HN 0.480 nan 8.380 nan 0.000 0.426 351 R N 0.142 120.663 120.500 0.034 0.000 2.115 351 R HA 0.045 4.385 4.340 0.000 0.000 0.226 351 R C 2.035 178.393 176.300 0.098 0.000 1.100 351 R CA 0.558 56.717 56.100 0.098 0.000 0.980 351 R CB -0.301 30.087 30.300 0.146 0.000 0.875 351 R HN 0.061 nan 8.270 nan 0.000 0.445 352 V N 1.567 121.489 119.914 0.013 0.000 2.307 352 V HA -0.224 3.896 4.120 0.000 0.000 0.245 352 V C 2.288 178.244 176.094 -0.229 0.000 1.045 352 V CA 1.648 63.840 62.300 -0.180 0.000 1.024 352 V CB -0.326 31.408 31.823 -0.147 0.000 0.651 352 V HN 0.238 nan 8.190 nan 0.000 0.449 353 I N 0.417 120.872 120.570 -0.191 0.000 2.163 353 I HA -0.244 3.926 4.170 0.000 0.000 0.243 353 I C 2.418 178.489 176.117 -0.076 0.000 1.085 353 I CA 1.506 62.658 61.300 -0.246 0.000 1.347 353 I CB -0.591 37.166 38.000 -0.404 0.000 1.044 353 I HN 0.365 nan 8.210 nan 0.000 0.408 354 N N 0.863 119.562 118.700 -0.002 0.000 2.043 354 N HA -0.240 4.500 4.740 0.000 0.000 0.193 354 N C 1.962 177.499 175.510 0.045 0.000 1.037 354 N CA 1.393 54.493 53.050 0.083 0.000 0.851 354 N CB -0.515 38.005 38.487 0.055 0.000 1.027 354 N HN 0.222 nan 8.380 nan 0.000 0.422 355 R N 1.243 121.710 120.500 -0.055 0.000 2.096 355 R HA 0.080 4.420 4.340 0.000 0.000 0.235 355 R C 2.174 178.352 176.300 -0.204 0.000 1.127 355 R CA 0.893 56.905 56.100 -0.147 0.000 0.968 355 R CB -0.693 29.367 30.300 -0.400 0.000 0.861 355 R HN 0.244 nan 8.270 nan 0.000 0.440 356 L N -0.858 120.208 121.223 -0.262 0.000 2.083 356 L HA -0.169 4.171 4.340 0.000 0.000 0.209 356 L C 1.936 178.676 176.870 -0.217 0.000 1.083 356 L CA 1.200 55.857 54.840 -0.304 0.000 0.752 356 L CB -0.469 41.360 42.059 -0.384 0.000 0.899 356 L HN 0.206 nan 8.230 nan 0.000 0.433 357 Y N -0.197 120.031 120.300 -0.120 0.000 2.242 357 Y HA -0.182 4.369 4.550 0.001 0.000 0.291 357 Y C 2.580 178.443 175.900 -0.062 0.000 1.137 357 Y CA 1.060 59.124 58.100 -0.061 0.000 1.181 357 Y CB -0.578 37.873 38.460 -0.015 0.000 0.989 357 Y HN 0.114 nan 8.280 nan 0.000 0.527 358 A N -0.538 122.337 122.820 0.091 0.000 2.067 358 A HA -0.074 4.246 4.320 0.000 0.000 0.219 358 A C 2.013 179.587 177.584 -0.018 0.000 1.158 358 A CA 1.007 53.063 52.037 0.033 0.000 0.661 358 A CB -0.900 18.110 19.000 0.017 0.000 0.801 358 A HN 0.478 nan 8.150 nan 0.000 0.452 359 L N -1.446 119.735 121.223 -0.070 0.000 2.554 359 L HA 0.140 4.480 4.340 0.000 0.000 0.226 359 L C 1.641 178.447 176.870 -0.107 0.000 1.137 359 L CA 0.639 55.415 54.840 -0.107 0.000 0.863 359 L CB -0.177 41.779 42.059 -0.172 0.000 0.985 359 L HN 0.587 nan 8.230 nan 0.000 0.451 360 G N -0.156 108.598 108.800 -0.078 0.000 2.144 360 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 360 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 360 G C 0.242 175.004 174.900 -0.229 0.000 0.988 360 G CA -0.069 44.975 45.100 -0.093 0.000 0.659 360 G HN 0.456 nan 8.290 nan 0.000 0.522 361 A N -0.220 122.452 122.820 -0.247 0.000 2.293 361 A HA 0.745 5.065 4.320 0.000 0.000 0.302 361 A C -0.257 177.161 177.584 -0.277 0.000 1.119 361 A CA -0.546 51.261 52.037 -0.384 0.000 0.823 361 A CB 0.476 19.262 19.000 -0.357 0.000 1.097 361 A HN 0.690 nan 8.150 nan 0.000 0.491 362 Y N 1.562 121.808 120.300 -0.090 0.000 2.535 362 Y HA 0.390 4.940 4.550 0.000 0.000 0.349 362 Y C 0.151 175.921 175.900 -0.217 0.000 0.992 362 Y CA -0.926 57.139 58.100 -0.058 0.000 1.248 362 Y CB 0.125 38.577 38.460 -0.014 0.000 1.124 362 Y HN 0.279 nan 8.280 nan 0.000 0.520 363 V N 5.670 125.385 119.914 -0.331 0.000 2.432 363 V HA 0.359 4.479 4.120 0.000 0.000 0.275 363 V C 0.046 176.041 176.094 -0.164 0.000 1.043 363 V CA -0.870 61.199 62.300 -0.384 0.000 0.925 363 V CB 1.126 32.463 31.823 -0.810 0.000 0.985 363 V HN 0.532 nan 8.190 nan 0.000 0.466 364 L N 6.820 127.925 121.223 -0.196 0.000 2.325 364 L HA 0.704 5.044 4.340 0.000 0.000 0.281 364 L C -0.850 175.995 176.870 -0.041 0.000 1.004 364 L CA -0.617 53.925 54.840 -0.497 0.000 0.823 364 L CB 1.354 43.125 42.059 -0.480 0.000 1.236 364 L HN 0.809 nan 8.230 nan 0.000 0.415 365 Y N 2.474 122.822 120.300 0.080 0.000 2.597 365 Y HA 0.769 5.319 4.550 -0.000 0.000 0.340 365 Y C -3.103 172.946 175.900 0.249 0.000 1.097 365 Y CA -3.118 55.068 58.100 0.142 0.000 1.037 365 Y CB 1.059 39.579 38.460 0.100 0.000 1.305 365 Y HN 0.254 nan 8.280 nan 0.000 0.463 366 P HA 0.257 nan 4.420 nan 0.000 0.281 366 P C -2.292 175.161 177.300 0.255 0.000 1.249 366 P CA -1.698 61.527 63.100 0.208 0.000 0.810 366 P CB 2.072 33.922 31.700 0.251 0.000 1.008 367 P HA 0.013 nan 4.420 nan 0.000 0.251 367 P C 1.211 178.506 177.300 -0.008 0.000 1.223 367 P CA 0.552 63.707 63.100 0.090 0.000 0.796 367 P CB -0.144 31.603 31.700 0.079 0.000 1.068 368 T N -0.392 114.120 114.554 -0.070 0.000 2.685 368 T HA -0.147 4.203 4.350 0.000 0.000 0.268 368 T C 0.295 174.705 174.700 -0.485 0.000 1.034 368 T CA 1.610 63.533 62.100 -0.295 0.000 1.149 368 T CB -0.543 68.072 68.868 -0.421 0.000 0.860 368 T HN 0.150 nan 8.240 nan 0.000 0.449 369 Y N 0.060 120.217 120.300 -0.238 0.000 2.393 369 Y HA 0.484 5.034 4.550 0.000 0.000 0.341 369 Y C 0.278 176.148 175.900 -0.049 0.000 0.988 369 Y CA -1.382 56.633 58.100 -0.141 0.000 1.078 369 Y CB 1.201 39.558 38.460 -0.172 0.000 1.203 369 Y HN -0.339 nan 8.280 nan 0.000 0.453 370 K N 2.029 122.494 120.400 0.110 0.000 3.233 370 K HA 0.099 4.419 4.320 0.000 0.000 0.283 370 K C 0.464 177.135 176.600 0.118 0.000 1.209 370 K CA 0.068 56.407 56.287 0.088 0.000 1.197 370 K CB -0.700 31.830 32.500 0.049 0.000 1.431 370 K HN 0.586 nan 8.250 nan 0.000 0.326 371 V N -2.392 117.615 119.914 0.156 0.000 3.342 371 V HA 0.297 4.417 4.120 0.000 0.000 0.322 371 V C -0.135 176.095 176.094 0.226 0.000 1.370 371 V CA -0.482 61.914 62.300 0.159 0.000 1.170 371 V CB -0.965 30.937 31.823 0.132 0.000 1.101 371 V HN 0.442 nan 8.190 nan 0.000 0.442 372 H N -0.295 118.831 119.070 0.094 0.000 3.094 372 H HA 0.770 5.326 4.556 -0.000 0.000 0.346 372 H C -1.096 174.281 175.328 0.082 0.000 1.238 372 H CA 0.273 56.382 56.048 0.102 0.000 1.209 372 H CB 1.848 31.684 29.762 0.123 0.000 1.911 372 H HN 0.380 nan 8.280 nan 0.000 0.540 373 A N 2.976 125.406 122.820 -0.650 0.000 2.422 373 A HA 0.571 4.891 4.320 0.000 0.000 0.302 373 A C -0.469 176.752 177.584 -0.605 0.000 1.041 373 A CA -0.216 51.559 52.037 -0.436 0.000 0.708 373 A CB 1.575 20.462 19.000 -0.190 0.000 1.257 373 A HN 0.719 nan 8.150 nan 0.000 0.414 374 S N 0.600 116.118 115.700 -0.303 0.000 2.566 374 S HA 0.347 4.817 4.470 0.000 0.000 0.280 374 S C 1.311 175.849 174.600 -0.102 0.000 1.343 374 S CA 0.546 58.684 58.200 -0.104 0.000 1.036 374 S CB 0.544 63.755 63.200 0.018 0.000 0.866 374 S HN 1.525 nan 8.310 nan 0.000 0.526 375 G N 2.646 111.402 108.800 -0.073 0.000 3.189 375 G HA2 0.209 4.169 3.960 0.000 0.000 0.225 375 G HA3 0.209 4.169 3.960 0.000 0.000 0.225 375 G C 0.205 174.952 174.900 -0.255 0.000 1.159 375 G CA -0.164 44.808 45.100 -0.213 0.000 0.763 375 G HN 0.785 nan 8.290 nan 0.000 0.549 376 H N -0.180 118.867 119.070 -0.039 0.000 2.569 376 H HA 0.553 5.109 4.556 -0.000 0.000 0.357 376 H C -0.096 175.075 175.328 -0.261 0.000 1.153 376 H CA -0.699 55.239 56.048 -0.183 0.000 1.193 376 H CB 2.007 31.645 29.762 -0.207 0.000 1.602 376 H HN 0.122 nan 8.280 nan 0.000 0.523 377 A N 2.333 124.938 122.820 -0.359 0.000 2.498 377 A HA 0.258 4.578 4.320 0.000 0.000 0.239 377 A C 0.341 177.795 177.584 -0.217 0.000 1.068 377 A CA -0.045 51.781 52.037 -0.351 0.000 0.766 377 A CB 0.166 18.753 19.000 -0.689 0.000 1.003 377 A HN 0.653 nan 8.150 nan 0.000 0.497 378 S N 0.442 116.073 115.700 -0.115 0.000 2.719 378 S HA 0.226 4.696 4.470 0.000 0.000 0.285 378 S C 1.341 175.895 174.600 -0.078 0.000 1.137 378 S CA -0.538 57.606 58.200 -0.093 0.000 1.012 378 S CB 0.876 64.044 63.200 -0.052 0.000 1.134 378 S HN 0.777 nan 8.310 nan 0.000 0.544 379 Q N 0.569 120.332 119.800 -0.062 0.000 2.133 379 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 379 Q C 1.662 177.675 176.000 0.021 0.000 0.991 379 Q CA 1.421 57.201 55.803 -0.038 0.000 0.867 379 Q CB -0.132 28.602 28.738 -0.006 0.000 0.911 379 Q HN 0.490 nan 8.270 nan 0.000 0.417 380 E N 0.731 120.967 120.200 0.060 0.000 2.110 380 E HA -0.187 4.163 4.350 0.000 0.000 0.193 380 E C 1.763 178.416 176.600 0.089 0.000 0.988 380 E CA 1.139 57.588 56.400 0.083 0.000 0.804 380 E CB -0.039 29.732 29.700 0.118 0.000 0.745 380 E HN 0.477 nan 8.360 nan 0.000 0.458 381 E N 0.394 120.653 120.200 0.098 0.000 2.107 381 E HA -0.067 4.283 4.350 0.000 0.000 0.191 381 E C 2.280 179.005 176.600 0.208 0.000 0.982 381 E CA 0.519 57.008 56.400 0.149 0.000 0.809 381 E CB -0.048 29.731 29.700 0.131 0.000 0.756 381 E HN 0.177 nan 8.360 nan 0.000 0.459 382 L N 0.836 122.135 121.223 0.127 0.000 2.093 382 L HA -0.149 4.191 4.340 0.000 0.000 0.208 382 L C 2.306 179.293 176.870 0.196 0.000 1.085 382 L CA 1.112 56.060 54.840 0.181 0.000 0.755 382 L CB -0.335 41.649 42.059 -0.126 0.000 0.904 382 L HN 0.035 nan 8.230 nan 0.000 0.435 383 K N 0.079 120.552 120.400 0.121 0.000 2.057 383 K HA -0.190 4.130 4.320 0.000 0.000 0.207 383 K C 2.095 178.746 176.600 0.085 0.000 1.049 383 K CA 1.123 57.471 56.287 0.102 0.000 0.931 383 K CB -0.248 32.297 32.500 0.075 0.000 0.714 383 K HN 0.082 nan 8.250 nan 0.000 0.440 384 L N 1.383 122.660 121.223 0.090 0.000 2.012 384 L HA -0.218 4.122 4.340 0.000 0.000 0.210 384 L C 2.033 178.938 176.870 0.057 0.000 1.073 384 L CA 1.440 56.319 54.840 0.066 0.000 0.748 384 L CB -0.234 41.869 42.059 0.074 0.000 0.891 384 L HN 0.130 nan 8.230 nan 0.000 0.431 385 I N -0.728 119.906 120.570 0.106 0.000 2.226 385 I HA -0.290 3.880 4.170 0.000 0.000 0.245 385 I C 2.496 178.632 176.117 0.031 0.000 1.100 385 I CA 1.431 62.772 61.300 0.067 0.000 1.374 385 I CB -1.163 36.931 38.000 0.156 0.000 1.057 385 I HN 0.313 nan 8.210 nan 0.000 0.413 386 L N 0.461 121.718 121.223 0.056 0.000 2.046 386 L HA -0.234 4.106 4.340 0.000 0.000 0.208 386 L C 2.249 179.093 176.870 -0.044 0.000 1.077 386 L CA 1.289 56.112 54.840 -0.028 0.000 0.747 386 L CB -0.608 41.444 42.059 -0.012 0.000 0.896 386 L HN 0.288 nan 8.230 nan 0.000 0.432 387 N N -0.310 118.381 118.700 -0.015 0.000 2.270 387 N HA -0.121 4.619 4.740 0.000 0.000 0.181 387 N C 1.750 177.237 175.510 -0.038 0.000 1.016 387 N CA 0.869 53.904 53.050 -0.024 0.000 0.870 387 N CB -0.176 38.306 38.487 -0.009 0.000 0.979 387 N HN 0.120 nan 8.380 nan 0.000 0.431 388 L N 0.839 122.038 121.223 -0.040 0.000 2.093 388 L HA -0.082 4.258 4.340 0.000 0.000 0.208 388 L C 2.239 179.063 176.870 -0.077 0.000 1.085 388 L CA 1.625 56.428 54.840 -0.061 0.000 0.755 388 L CB -0.990 41.025 42.059 -0.075 0.000 0.904 388 L HN 0.333 nan 8.230 nan 0.000 0.435 389 T N -6.070 108.437 114.554 -0.078 0.000 3.023 389 T HA -0.010 4.340 4.350 0.000 0.000 0.249 389 T C 0.943 175.592 174.700 -0.084 0.000 1.050 389 T CA 0.606 62.655 62.100 -0.085 0.000 1.088 389 T CB -0.665 68.153 68.868 -0.084 0.000 0.946 389 T HN 0.345 nan 8.240 nan 0.000 0.480 390 T N 2.026 116.528 114.554 -0.087 0.000 3.213 390 T HA -0.129 4.221 4.350 0.000 0.000 0.427 390 T C -1.914 172.725 174.700 -0.102 0.000 0.772 390 T CA 0.161 62.206 62.100 -0.092 0.000 2.150 390 T CB -1.975 66.850 68.868 -0.071 0.000 1.655 390 T HN 0.520 nan 8.240 nan 0.000 0.584 391 P HA 0.199 nan 4.420 nan 0.000 0.272 391 P C 0.850 178.062 177.300 -0.147 0.000 1.223 391 P CA -0.655 62.381 63.100 -0.107 0.000 0.784 391 P CB 1.034 32.688 31.700 -0.077 0.000 0.923 392 R N 0.949 121.317 120.500 -0.221 0.000 2.075 392 R HA 0.070 4.410 4.340 0.000 0.000 0.226 392 R C 0.154 176.112 176.300 -0.569 0.000 1.114 392 R CA 1.034 56.862 56.100 -0.453 0.000 0.972 392 R CB -0.042 29.876 30.300 -0.637 0.000 0.869 392 R HN 0.366 nan 8.270 nan 0.000 0.437 393 F N -0.899 119.043 119.950 -0.015 0.000 2.538 393 F HA 0.447 4.974 4.527 -0.000 0.000 0.325 393 F C -0.607 175.224 175.800 0.053 0.000 1.066 393 F CA -1.244 56.755 58.000 -0.002 0.000 0.946 393 F CB 1.662 40.529 39.000 -0.222 0.000 1.199 393 F HN -0.182 nan 8.300 nan 0.000 0.473 394 F N 3.000 123.032 119.950 0.136 0.000 2.581 394 F HA 0.679 5.206 4.527 -0.000 0.000 0.311 394 F C -2.003 173.830 175.800 0.055 0.000 1.113 394 F CA -1.628 56.378 58.000 0.011 0.000 0.935 394 F CB 1.729 40.711 39.000 -0.030 0.000 1.232 394 F HN 0.263 nan 8.300 nan 0.000 0.445 395 L N 8.393 129.389 121.223 -0.377 0.000 2.490 395 L HA 0.603 4.943 4.340 0.000 0.000 0.256 395 L C -2.744 173.781 176.870 -0.576 0.000 1.089 395 L CA -1.866 52.726 54.840 -0.413 0.000 0.916 395 L CB 1.124 43.105 42.059 -0.131 0.000 1.188 395 L HN 0.310 nan 8.230 nan 0.000 0.476 396 P HA 0.128 nan 4.420 nan 0.000 0.265 396 P C -1.531 175.767 177.300 -0.003 0.000 1.193 396 P CA 0.462 63.257 63.100 -0.508 0.000 0.765 396 P CB 0.266 31.705 31.700 -0.436 0.000 0.823 397 W N 4.431 125.721 121.300 -0.018 0.000 3.062 397 W HA 0.503 5.163 4.660 0.000 0.000 0.336 397 W C -0.875 175.779 176.519 0.224 0.000 1.224 397 W CA -0.414 56.972 57.345 0.069 0.000 1.159 397 W CB 0.896 30.389 29.460 0.055 0.000 1.454 397 W HN 0.470 nan 8.180 nan 0.000 0.569 398 H N 1.393 119.761 119.070 -1.169 0.000 2.929 398 H HA -0.041 4.515 4.556 -0.000 0.000 0.341 398 H C -0.565 174.452 175.328 -0.517 0.000 1.258 398 H CA 1.741 57.088 56.048 -1.168 0.000 1.185 398 H CB -1.107 27.604 29.762 -1.752 0.000 1.553 398 H HN 1.432 nan 8.280 nan 0.000 0.438 399 G N 1.184 109.846 108.800 -0.230 0.000 2.377 399 G HA2 0.306 4.266 3.960 0.000 0.000 0.297 399 G HA3 0.306 4.266 3.960 0.000 0.000 0.297 399 G C -0.883 174.084 174.900 0.112 0.000 1.547 399 G CA -0.480 44.620 45.100 0.000 0.000 0.833 399 G HN 0.229 nan 8.290 nan 0.000 0.583 400 E N -0.562 119.816 120.200 0.296 0.000 2.397 400 E HA 0.324 4.674 4.350 0.000 0.000 0.254 400 E C 1.515 178.082 176.600 -0.055 0.000 1.231 400 E CA -0.516 55.903 56.400 0.032 0.000 0.954 400 E CB 1.442 31.106 29.700 -0.059 0.000 1.024 400 E HN 0.177 nan 8.360 nan 0.000 0.481 401 V N 1.680 121.541 119.914 -0.089 0.000 2.317 401 V HA -0.347 3.773 4.120 0.000 0.000 0.251 401 V C 2.366 178.363 176.094 -0.162 0.000 1.065 401 V CA 2.607 64.846 62.300 -0.101 0.000 1.049 401 V CB -0.939 30.831 31.823 -0.087 0.000 0.651 401 V HN 0.672 nan 8.190 nan 0.000 0.450 402 R N -0.203 120.146 120.500 -0.251 0.000 2.120 402 R HA -0.185 4.155 4.340 0.000 0.000 0.234 402 R C 2.038 178.190 176.300 -0.248 0.000 1.123 402 R CA 2.190 58.116 56.100 -0.291 0.000 0.975 402 R CB -0.854 29.256 30.300 -0.317 0.000 0.866 402 R HN 0.611 nan 8.270 nan 0.000 0.446 403 H N 0.538 119.563 119.070 -0.075 0.000 2.326 403 H HA 0.011 4.567 4.556 -0.000 0.000 0.301 403 H C 0.846 176.174 175.328 0.001 0.000 1.081 403 H CA 0.851 56.872 56.048 -0.045 0.000 1.334 403 H CB 0.031 29.768 29.762 -0.042 0.000 1.385 403 H HN 0.293 nan 8.280 nan 0.000 0.504 407 F N 2.899 122.887 119.950 0.063 0.000 2.259 407 F HA 0.217 4.744 4.527 0.000 0.000 0.298 407 F C 2.092 178.096 175.800 0.341 0.000 1.088 407 F CA 1.349 59.481 58.000 0.219 0.000 1.358 407 F CB -0.116 39.039 39.000 0.257 0.000 1.040 407 F HN -0.056 nan 8.300 nan 0.000 0.505 408 K N -0.741 119.913 120.400 0.424 0.000 2.002 408 K HA -0.217 4.103 4.320 0.000 0.000 0.209 408 K C 2.193 179.078 176.600 0.476 0.000 1.048 408 K CA 1.938 58.456 56.287 0.386 0.000 0.930 408 K CB -0.518 32.088 32.500 0.178 0.000 0.714 408 K HN 0.159 nan 8.250 nan 0.000 0.438 409 W N 1.179 122.614 121.300 0.225 0.000 2.342 409 W HA -0.153 4.507 4.660 -0.000 0.000 0.297 409 W C 2.003 178.625 176.519 0.172 0.000 1.213 409 W CA 0.365 57.809 57.345 0.164 0.000 1.251 409 W CB -1.079 28.457 29.460 0.127 0.000 1.136 409 W HN 0.222 nan 8.180 nan 0.000 0.526 410 L N 1.107 122.603 121.223 0.455 0.000 2.046 410 L HA -0.071 4.269 4.340 0.000 0.000 0.208 410 L C 2.413 179.452 176.870 0.282 0.000 1.077 410 L CA 2.626 57.668 54.840 0.337 0.000 0.747 410 L CB -1.256 41.004 42.059 0.336 0.000 0.896 410 L HN -0.094 nan 8.230 nan 0.000 0.432 411 A N -0.885 122.126 122.820 0.319 0.000 1.933 411 A HA -0.211 4.109 4.320 0.000 0.000 0.218 411 A C 2.122 179.780 177.584 0.123 0.000 1.175 411 A CA 1.714 53.829 52.037 0.130 0.000 0.628 411 A CB -0.632 18.368 19.000 0.000 0.000 0.814 411 A HN 0.614 nan 8.150 nan 0.000 0.444 412 E N 0.615 120.932 120.200 0.194 0.000 2.409 412 E HA -0.037 4.313 4.350 0.000 0.000 0.198 412 E C 1.062 177.721 176.600 0.098 0.000 1.024 412 E CA 0.551 57.039 56.400 0.147 0.000 0.861 412 E CB -0.072 29.738 29.700 0.183 0.000 0.788 412 E HN 0.749 nan 8.360 nan 0.000 0.521 416 R N 2.295 122.786 120.500 -0.016 0.000 2.477 416 R HA 0.454 4.794 4.340 0.000 0.000 0.285 416 R C -3.106 173.177 176.300 -0.029 0.000 1.415 416 R CA -1.433 54.653 56.100 -0.024 0.000 1.446 416 R CB 0.990 31.268 30.300 -0.036 0.000 1.110 416 R HN 0.218 nan 8.270 nan 0.000 0.590 417 P HA 0.086 nan 4.420 nan 0.000 0.269 417 P C -2.379 174.914 177.300 -0.012 0.000 1.217 417 P CA -1.035 62.066 63.100 0.001 0.000 0.783 417 P CB 0.118 31.840 31.700 0.036 0.000 0.898 418 P HA 0.011 nan 4.420 nan 0.000 0.270 418 P C 0.852 178.163 177.300 0.020 0.000 1.223 418 P CA -0.049 63.050 63.100 -0.000 0.000 0.785 418 P CB 0.472 32.237 31.700 0.109 0.000 0.923 419 E N 1.351 121.513 120.200 -0.063 0.000 2.110 419 E HA -0.156 4.195 4.350 0.000 0.000 0.193 419 E C 0.268 176.965 176.600 0.162 0.000 0.988 419 E CA 1.159 57.554 56.400 -0.009 0.000 0.804 419 E CB 0.176 29.787 29.700 -0.148 0.000 0.745 419 E HN 0.265 nan 8.360 nan 0.000 0.458 420 K N -0.626 119.952 120.400 0.297 0.000 2.562 420 K HA 0.229 4.549 4.320 0.000 0.000 0.267 420 K C -1.832 175.018 176.600 0.417 0.000 0.938 420 K CA -0.517 55.992 56.287 0.370 0.000 0.840 420 K CB 2.261 35.023 32.500 0.436 0.000 1.390 420 K HN -0.172 nan 8.250 nan 0.000 0.428 421 T N 3.804 118.535 114.554 0.294 0.000 2.840 421 T HA 0.439 4.789 4.350 0.000 0.000 0.287 421 T C -0.744 174.021 174.700 0.109 0.000 0.991 421 T CA -0.632 61.614 62.100 0.242 0.000 0.964 421 T CB 0.506 69.520 68.868 0.244 0.000 0.954 421 T HN 0.335 nan 8.240 nan 0.000 0.438 422 L N 3.418 124.668 121.223 0.044 0.000 2.322 422 L HA 0.571 4.911 4.340 0.000 0.000 0.279 422 L C -0.184 176.601 176.870 -0.141 0.000 1.036 422 L CA -1.285 53.501 54.840 -0.091 0.000 0.807 422 L CB 1.231 43.111 42.059 -0.297 0.000 1.226 422 L HN 0.414 nan 8.230 nan 0.000 0.433 423 I N 2.499 123.011 120.570 -0.095 0.000 2.281 423 I HA 0.178 4.348 4.170 0.000 0.000 0.293 423 I C 0.955 177.039 176.117 -0.056 0.000 1.085 423 I CA -0.019 61.229 61.300 -0.087 0.000 1.257 423 I CB 0.434 38.404 38.000 -0.051 0.000 1.430 423 I HN 0.603 nan 8.210 nan 0.000 0.489 424 G N 6.112 114.856 108.800 -0.094 0.000 2.432 424 G HA2 0.245 4.206 3.960 0.000 0.000 0.239 424 G HA3 0.245 4.206 3.960 0.000 0.000 0.239 424 G C -0.134 174.811 174.900 0.075 0.000 1.291 424 G CA -0.261 44.831 45.100 -0.012 0.000 0.863 424 G HN 0.664 nan 8.290 nan 0.000 0.560 425 E N 0.891 121.178 120.200 0.145 0.000 2.288 425 E HA 0.165 4.515 4.350 0.000 0.000 0.268 425 E C -0.594 175.987 176.600 -0.030 0.000 0.885 425 E CA -1.018 55.401 56.400 0.031 0.000 0.767 425 E CB 1.577 31.264 29.700 -0.022 0.000 1.220 425 E HN 0.390 nan 8.360 nan 0.000 0.427 426 N N 0.577 119.233 118.700 -0.074 0.000 2.492 426 N HA 0.133 4.874 4.740 0.000 0.000 0.262 426 N C 0.909 176.133 175.510 -0.476 0.000 1.202 426 N CA 1.262 54.231 53.050 -0.136 0.000 0.926 426 N CB 1.121 39.598 38.487 -0.016 0.000 1.078 426 N HN 0.874 nan 8.380 nan 0.000 0.454 427 G N -0.219 108.305 108.800 -0.460 0.000 2.225 427 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 427 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 427 G C 0.269 174.864 174.900 -0.508 0.000 0.988 427 G CA 0.359 45.055 45.100 -0.674 0.000 0.625 427 G HN 0.916 nan 8.290 nan 0.000 0.527 428 A N -0.177 122.370 122.820 -0.456 0.000 2.371 428 A HA 0.687 5.007 4.320 0.000 0.000 0.257 428 A C 0.284 177.480 177.584 -0.647 0.000 1.089 428 A CA 0.329 52.038 52.037 -0.547 0.000 0.794 428 A CB 1.192 19.820 19.000 -0.621 0.000 1.029 428 A HN 1.128 nan 8.150 nan 0.000 0.488 429 V N 3.140 122.655 119.914 -0.665 0.000 2.347 429 V HA 0.301 4.421 4.120 0.000 0.000 0.280 429 V C -1.161 174.557 176.094 -0.628 0.000 1.021 429 V CA -0.214 61.773 62.300 -0.522 0.000 0.847 429 V CB 0.239 31.869 31.823 -0.323 0.000 0.990 429 V HN 0.715 nan 8.190 nan 0.000 0.444 430 Y N 3.671 123.871 120.300 -0.166 0.000 2.342 430 Y HA 0.591 5.141 4.550 0.000 0.000 0.334 430 Y C 0.495 176.365 175.900 -0.051 0.000 1.067 430 Y CA -0.655 57.352 58.100 -0.156 0.000 1.128 430 Y CB 1.229 39.621 38.460 -0.113 0.000 1.200 430 Y HN 0.487 nan 8.280 nan 0.000 0.464 431 R N 3.626 124.159 120.500 0.056 0.000 2.338 431 R HA 0.620 4.960 4.340 0.000 0.000 0.317 431 R C -1.960 174.450 176.300 0.183 0.000 0.968 431 R CA -0.872 55.268 56.100 0.066 0.000 0.849 431 R CB 0.800 31.032 30.300 -0.112 0.000 1.128 431 R HN 0.716 nan 8.270 nan 0.000 0.448 432 L N 4.322 125.702 121.223 0.263 0.000 2.356 432 L HA 0.511 4.851 4.340 0.000 0.000 0.277 432 L C -0.718 176.288 176.870 0.226 0.000 0.996 432 L CA -0.005 54.989 54.840 0.256 0.000 0.822 432 L CB 2.029 44.230 42.059 0.238 0.000 1.256 432 L HN 0.871 nan 8.230 nan 0.000 0.413 433 T N 0.600 115.260 114.554 0.177 0.000 2.883 433 T HA 0.505 4.855 4.350 0.000 0.000 0.284 433 T C 0.975 175.797 174.700 0.204 0.000 1.041 433 T CA -0.756 61.459 62.100 0.192 0.000 1.007 433 T CB 1.195 70.156 68.868 0.154 0.000 1.220 433 T HN 0.618 nan 8.240 nan 0.000 0.552 434 R N 0.305 120.914 120.500 0.181 0.000 2.241 434 R HA 0.033 4.373 4.340 0.000 0.000 0.224 434 R C 1.445 177.879 176.300 0.222 0.000 1.101 434 R CA 1.199 57.403 56.100 0.174 0.000 0.995 434 R CB -0.057 30.314 30.300 0.118 0.000 0.870 434 R HN 0.665 nan 8.270 nan 0.000 0.463 435 E N -0.179 120.165 120.200 0.241 0.000 2.508 435 E HA 0.038 4.388 4.350 0.000 0.000 0.217 435 E C 0.456 177.298 176.600 0.403 0.000 0.896 435 E CA 0.534 57.100 56.400 0.277 0.000 1.118 435 E CB 1.172 30.972 29.700 0.167 0.000 1.133 435 E HN 0.260 nan 8.360 nan 0.000 0.526 436 T N -1.259 113.450 114.554 0.258 0.000 2.907 436 T HA 0.665 5.015 4.350 0.000 0.000 0.290 436 T C -1.000 173.545 174.700 -0.257 0.000 1.066 436 T CA -0.836 61.303 62.100 0.064 0.000 1.012 436 T CB 2.221 71.114 68.868 0.043 0.000 1.184 436 T HN -0.033 nan 8.240 nan 0.000 0.522 437 F N 1.388 120.945 119.950 -0.654 0.000 2.881 437 F HA 0.506 5.033 4.527 -0.000 0.000 0.348 437 F C -1.308 174.298 175.800 -0.324 0.000 1.240 437 F CA -0.799 56.809 58.000 -0.653 0.000 1.130 437 F CB 1.124 39.317 39.000 -1.345 0.000 1.417 437 F HN 1.069 nan 8.300 nan 0.000 0.585 438 E N 3.780 123.714 120.200 -0.442 0.000 2.423 438 E HA 0.329 4.679 4.350 0.000 0.000 0.280 438 E C -1.965 174.484 176.600 -0.252 0.000 1.030 438 E CA -1.345 54.831 56.400 -0.373 0.000 0.812 438 E CB 2.273 31.852 29.700 -0.201 0.000 1.313 438 E HN 0.508 nan 8.360 nan 0.000 0.456 439 K N 1.244 121.522 120.400 -0.204 0.000 2.258 439 K HA 0.239 4.559 4.320 0.000 0.000 0.284 439 K C 0.359 176.806 176.600 -0.254 0.000 1.051 439 K CA -0.154 55.944 56.287 -0.314 0.000 0.923 439 K CB 1.152 33.468 32.500 -0.307 0.000 1.046 439 K HN 0.515 nan 8.250 nan 0.000 0.474 440 V N 0.519 120.272 119.914 -0.269 0.000 3.477 440 V HA 0.495 4.616 4.120 0.000 0.000 0.297 440 V C 0.447 176.432 176.094 -0.181 0.000 1.433 440 V CA 0.453 62.636 62.300 -0.195 0.000 1.052 440 V CB -0.050 31.668 31.823 -0.176 0.000 0.895 440 V HN 0.884 nan 8.190 nan 0.000 0.438 441 G N -0.359 108.304 108.800 -0.228 0.000 2.335 441 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 441 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 441 G C -1.828 172.939 174.900 -0.222 0.000 1.261 441 G CA -0.386 44.605 45.100 -0.182 0.000 0.871 441 G HN 0.255 nan 8.290 nan 0.000 0.491 442 E N -1.699 118.408 120.200 -0.155 0.000 2.433 442 E HA 0.606 4.956 4.350 0.000 0.000 0.278 442 E C -1.064 175.494 176.600 -0.070 0.000 0.976 442 E CA -0.930 55.378 56.400 -0.153 0.000 0.793 442 E CB 3.097 32.736 29.700 -0.101 0.000 1.311 442 E HN 1.037 nan 8.360 nan 0.000 0.460 443 V N -2.240 117.647 119.914 -0.044 0.000 3.130 443 V HA 0.628 4.748 4.120 0.000 0.000 0.310 443 V C -2.826 173.361 176.094 0.154 0.000 1.158 443 V CA -2.711 59.621 62.300 0.053 0.000 1.029 443 V CB 1.372 33.223 31.823 0.047 0.000 1.057 443 V HN 0.458 nan 8.190 nan 0.000 0.436 444 P HA 0.278 nan 4.420 nan 0.000 0.264 444 P C -0.927 176.474 177.300 0.168 0.000 1.183 444 P CA 0.741 63.909 63.100 0.113 0.000 0.763 444 P CB -0.037 31.695 31.700 0.053 0.000 0.807 445 H N 0.341 119.399 119.070 -0.019 0.000 3.014 445 H HA 0.797 5.353 4.556 0.000 0.000 0.337 445 H C -0.283 175.028 175.328 -0.029 0.000 1.320 445 H CA -0.835 55.197 56.048 -0.027 0.000 1.128 445 H CB 1.300 31.036 29.762 -0.043 0.000 1.862 445 H HN 0.673 nan 8.280 nan 0.000 0.536 446 G N -0.504 108.274 108.800 -0.036 0.000 2.398 446 G HA2 0.370 4.330 3.960 0.000 0.000 0.251 446 G HA3 0.370 4.330 3.960 0.000 0.000 0.251 446 G C -1.867 172.981 174.900 -0.086 0.000 1.277 446 G CA 0.042 45.082 45.100 -0.100 0.000 0.927 446 G HN 0.976 nan 8.290 nan 0.000 0.477 447 V N 0.147 119.974 119.914 -0.145 0.000 2.841 447 V HA 0.830 4.950 4.120 0.000 0.000 0.310 447 V C -0.985 174.893 176.094 -0.360 0.000 1.090 447 V CA -0.846 61.294 62.300 -0.268 0.000 0.930 447 V CB 1.629 33.227 31.823 -0.375 0.000 1.014 447 V HN 0.811 nan 8.190 nan 0.000 0.425 448 L N 5.839 126.843 121.223 -0.364 0.000 2.325 448 L HA 0.601 4.941 4.340 0.000 0.000 0.278 448 L C -1.335 175.268 176.870 -0.444 0.000 1.023 448 L CA -0.673 53.999 54.840 -0.280 0.000 0.811 448 L CB 1.923 43.892 42.059 -0.152 0.000 1.249 448 L HN 0.627 nan 8.230 nan 0.000 0.431 449 Y N 1.478 121.730 120.300 -0.080 0.000 2.330 449 Y HA 0.514 5.064 4.550 -0.000 0.000 0.336 449 Y C 0.012 175.849 175.900 -0.105 0.000 1.036 449 Y CA -0.752 57.298 58.100 -0.083 0.000 1.125 449 Y CB 1.708 40.138 38.460 -0.050 0.000 1.194 449 Y HN 0.115 nan 8.280 nan 0.000 0.469 450 V N 3.822 123.728 119.914 -0.013 0.000 2.555 450 V HA 0.487 4.607 4.120 0.000 0.000 0.302 450 V C -0.701 175.404 176.094 0.018 0.000 1.038 450 V CA -0.686 61.573 62.300 -0.070 0.000 0.887 450 V CB 1.671 33.307 31.823 -0.312 0.000 0.991 450 V HN 0.890 nan 8.190 nan 0.000 0.434 451 D N 2.498 122.922 120.400 0.041 0.000 2.732 451 D HA 0.398 5.038 4.640 0.000 0.000 0.292 451 D C 1.281 177.617 176.300 0.061 0.000 1.135 451 D CA 0.051 54.082 54.000 0.052 0.000 1.071 451 D CB 1.092 41.914 40.800 0.037 0.000 1.457 451 D HN 0.518 nan 8.370 nan 0.000 0.547 452 G N -0.549 108.277 108.800 0.043 0.000 2.550 452 G HA2 -0.217 3.743 3.960 0.000 0.000 0.222 452 G HA3 -0.217 3.743 3.960 0.000 0.000 0.222 452 G C 1.251 176.171 174.900 0.034 0.000 1.113 452 G CA 0.966 46.085 45.100 0.031 0.000 0.748 452 G HN 0.447 nan 8.290 nan 0.000 0.585 453 L N 0.444 121.690 121.223 0.039 0.000 2.611 453 L HA 0.373 4.713 4.340 0.000 0.000 0.229 453 L C 1.470 178.381 176.870 0.069 0.000 1.137 453 L CA 0.096 54.961 54.840 0.041 0.000 0.901 453 L CB -0.706 41.370 42.059 0.029 0.000 1.098 453 L HN 0.474 nan 8.230 nan 0.000 0.456 454 G N 0.335 109.195 108.800 0.101 0.000 2.548 454 G HA2 -0.184 3.776 3.960 0.000 0.000 0.208 454 G HA3 -0.184 3.776 3.960 0.000 0.000 0.208 454 G C -0.344 174.607 174.900 0.085 0.000 1.308 454 G CA -0.478 44.712 45.100 0.150 0.000 0.924 454 G HN 0.108 nan 8.290 nan 0.000 0.540 455 V N -1.189 118.773 119.914 0.080 0.000 2.953 455 V HA 0.742 4.862 4.120 0.000 0.000 0.304 455 V C 1.871 177.992 176.094 0.046 0.000 1.073 455 V CA 1.216 63.533 62.300 0.028 0.000 1.064 455 V CB 0.657 32.489 31.823 0.014 0.000 1.047 455 V HN 3.082 nan 8.190 nan 0.000 0.478 456 G N 2.006 110.835 108.800 0.048 0.000 2.320 456 G HA2 -0.371 3.589 3.960 0.000 0.000 0.242 456 G HA3 -0.371 3.589 3.960 0.000 0.000 0.242 456 G C 0.655 175.578 174.900 0.039 0.000 1.033 456 G CA 1.063 46.191 45.100 0.048 0.000 0.620 456 G HN 1.070 nan 8.290 nan 0.000 0.517 457 D N 0.112 120.534 120.400 0.037 0.000 2.133 457 D HA -0.040 4.600 4.640 0.000 0.000 0.195 457 D C 1.146 177.450 176.300 0.007 0.000 0.997 457 D CA 1.247 55.260 54.000 0.022 0.000 0.840 457 D CB 0.035 40.849 40.800 0.024 0.000 0.947 457 D HN 0.401 nan 8.370 nan 0.000 0.452 458 I N 0.118 120.697 120.570 0.015 0.000 2.441 458 I HA 0.273 4.443 4.170 0.000 0.000 0.295 458 I C 0.386 176.489 176.117 -0.023 0.000 0.994 458 I CA -0.279 60.999 61.300 -0.037 0.000 1.144 458 I CB 1.401 39.364 38.000 -0.063 0.000 1.314 458 I HN 0.035 nan 8.210 nan 0.000 0.445 459 T N 0.537 115.032 114.554 -0.097 0.000 2.838 459 T HA 0.338 4.688 4.350 0.000 0.000 0.292 459 T C 0.732 175.342 174.700 -0.150 0.000 1.113 459 T CA -0.639 61.437 62.100 -0.039 0.000 1.008 459 T CB 2.162 71.031 68.868 0.002 0.000 1.259 459 T HN 0.647 nan 8.240 nan 0.000 0.520 460 E N 0.150 120.339 120.200 -0.018 0.000 2.110 460 E HA -0.208 4.142 4.350 0.000 0.000 0.193 460 E C 1.423 177.989 176.600 -0.058 0.000 0.988 460 E CA 1.644 58.028 56.400 -0.026 0.000 0.804 460 E CB -0.036 29.703 29.700 0.065 0.000 0.745 460 E HN 0.691 nan 8.360 nan 0.000 0.458 461 E N 0.888 121.065 120.200 -0.038 0.000 2.031 461 E HA -0.163 4.187 4.350 0.000 0.000 0.193 461 E C 2.090 178.660 176.600 -0.050 0.000 0.994 461 E CA 1.261 57.641 56.400 -0.034 0.000 0.800 461 E CB -0.326 29.360 29.700 -0.023 0.000 0.752 461 E HN 0.369 nan 8.360 nan 0.000 0.447 462 I N 0.206 120.736 120.570 -0.068 0.000 2.315 462 I HA -0.267 3.904 4.170 0.000 0.000 0.251 462 I C 1.618 177.679 176.117 -0.093 0.000 1.125 462 I CA 0.732 61.986 61.300 -0.076 0.000 1.392 462 I CB -0.162 37.785 38.000 -0.089 0.000 1.065 462 I HN 0.118 nan 8.210 nan 0.000 0.424 463 L N 0.305 121.446 121.223 -0.137 0.000 2.162 463 L HA 0.024 4.364 4.340 0.000 0.000 0.205 463 L C 2.687 179.513 176.870 -0.073 0.000 1.086 463 L CA 1.756 56.512 54.840 -0.141 0.000 0.778 463 L CB -1.348 40.562 42.059 -0.248 0.000 0.928 463 L HN 0.129 nan 8.230 nan 0.000 0.446 464 A N 0.673 123.461 122.820 -0.054 0.000 1.883 464 A HA -0.250 4.070 4.320 0.000 0.000 0.217 464 A C 1.828 179.421 177.584 0.014 0.000 1.186 464 A CA 2.061 54.085 52.037 -0.022 0.000 0.624 464 A CB -0.890 18.097 19.000 -0.021 0.000 0.822 464 A HN 0.570 nan 8.150 nan 0.000 0.444 465 D N -1.695 118.720 120.400 0.025 0.000 2.355 465 D HA -0.026 4.614 4.640 0.000 0.000 0.218 465 D C 1.712 178.041 176.300 0.048 0.000 1.004 465 D CA 0.416 54.464 54.000 0.080 0.000 0.880 465 D CB -0.285 40.551 40.800 0.062 0.000 0.911 465 D HN 0.428 nan 8.370 nan 0.000 0.528 466 R N -0.119 120.386 120.500 0.008 0.000 2.153 466 R HA 0.191 4.531 4.340 0.000 0.000 0.218 466 R C 1.872 178.177 176.300 0.009 0.000 1.072 466 R CA 0.489 56.583 56.100 -0.010 0.000 0.990 466 R CB 0.188 30.465 30.300 -0.039 0.000 0.889 466 R HN 0.184 nan 8.270 nan 0.000 0.452 467 R N -1.328 119.189 120.500 0.028 0.000 2.140 467 R HA 0.037 4.377 4.340 0.000 0.000 0.213 467 R C 1.077 177.436 176.300 0.098 0.000 1.059 467 R CA 0.180 56.303 56.100 0.040 0.000 1.000 467 R CB -0.210 30.103 30.300 0.023 0.000 0.910 467 R HN 0.335 nan 8.270 nan 0.000 0.455 471 E N 0.005 120.237 120.200 0.053 0.000 2.364 471 E HA 0.115 4.465 4.350 0.000 0.000 0.196 471 E C 1.037 177.687 176.600 0.084 0.000 0.990 471 E CA 0.705 57.142 56.400 0.062 0.000 0.886 471 E CB 0.341 30.080 29.700 0.065 0.000 0.866 471 E HN 0.522 nan 8.360 nan 0.000 0.493 472 E N -0.441 119.818 120.200 0.097 0.000 2.500 472 E HA 0.185 4.535 4.350 0.000 0.000 0.217 472 E C 0.800 177.452 176.600 0.087 0.000 0.848 472 E CA 0.590 57.058 56.400 0.113 0.000 1.217 472 E CB 1.585 31.382 29.700 0.161 0.000 1.217 472 E HN 0.178 nan 8.360 nan 0.000 0.573 473 G N 1.688 110.499 108.800 0.017 0.000 2.660 473 G HA2 -0.169 3.791 3.960 0.000 0.000 0.247 473 G HA3 -0.169 3.791 3.960 0.000 0.000 0.247 473 G C -1.199 173.628 174.900 -0.121 0.000 1.328 473 G CA -0.260 44.841 45.100 0.002 0.000 0.884 473 G HN 0.105 nan 8.290 nan 0.000 0.531 474 L N -0.946 120.209 121.223 -0.113 0.000 2.381 474 L HA 0.867 5.207 4.340 0.000 0.000 0.268 474 L C -0.435 176.311 176.870 -0.208 0.000 0.997 474 L CA -0.895 53.844 54.840 -0.168 0.000 0.818 474 L CB 2.391 44.387 42.059 -0.106 0.000 1.310 474 L HN 0.982 nan 8.230 nan 0.000 0.416 475 V N 5.262 125.036 119.914 -0.234 0.000 2.462 475 V HA 0.396 4.516 4.120 0.000 0.000 0.288 475 V C -0.759 175.259 176.094 -0.126 0.000 1.020 475 V CA -0.604 61.563 62.300 -0.222 0.000 0.857 475 V CB 1.771 33.383 31.823 -0.353 0.000 1.013 475 V HN 0.512 nan 8.190 nan 0.000 0.431 476 V N 6.597 126.462 119.914 -0.081 0.000 2.364 476 V HA 0.474 4.594 4.120 0.000 0.000 0.272 476 V C 0.021 176.092 176.094 -0.038 0.000 1.036 476 V CA -0.263 62.005 62.300 -0.053 0.000 0.880 476 V CB 1.521 33.319 31.823 -0.041 0.000 0.991 476 V HN 0.667 nan 8.190 nan 0.000 0.460 477 I N 4.410 124.961 120.570 -0.031 0.000 2.328 477 I HA 0.315 4.486 4.170 0.000 0.000 0.287 477 I C 0.216 176.324 176.117 -0.017 0.000 1.012 477 I CA -0.030 61.257 61.300 -0.022 0.000 1.195 477 I CB 1.502 39.491 38.000 -0.018 0.000 1.350 477 I HN 0.491 nan 8.210 nan 0.000 0.464 478 T N 5.992 120.536 114.554 -0.015 0.000 2.743 478 T HA 0.614 4.964 4.350 0.000 0.000 0.292 478 T C -0.027 174.667 174.700 -0.011 0.000 0.972 478 T CA -0.491 61.600 62.100 -0.014 0.000 0.967 478 T CB 1.135 69.995 68.868 -0.013 0.000 0.926 478 T HN 0.658 nan 8.240 nan 0.000 0.459 479 A N 4.098 126.912 122.820 -0.010 0.000 2.343 479 A HA 0.771 5.091 4.320 0.000 0.000 0.316 479 A C -0.567 177.012 177.584 -0.008 0.000 1.104 479 A CA -0.791 51.240 52.037 -0.008 0.000 0.768 479 A CB 0.798 19.795 19.000 -0.006 0.000 1.213 479 A HN 0.849 nan 8.150 nan 0.000 0.456 480 L N 2.615 123.834 121.223 -0.007 0.000 2.277 480 L HA 0.537 4.877 4.340 0.000 0.000 0.284 480 L C 0.518 177.384 176.870 -0.005 0.000 1.028 480 L CA -0.477 54.359 54.840 -0.006 0.000 0.835 480 L CB 1.466 43.521 42.059 -0.007 0.000 1.215 480 L HN 0.798 nan 8.230 nan 0.000 0.425 481 A N 3.121 125.938 122.820 -0.004 0.000 2.343 481 A HA 0.737 5.057 4.320 0.000 0.000 0.305 481 A C 0.475 178.057 177.584 -0.003 0.000 1.308 481 A CA 0.209 52.244 52.037 -0.003 0.000 0.949 481 A CB 0.278 19.277 19.000 -0.002 0.000 1.148 481 A HN 0.868 nan 8.150 nan 0.000 0.545 482 G N 0.792 109.590 108.800 -0.003 0.000 2.793 482 G HA2 0.411 4.371 3.960 0.000 0.000 0.248 482 G HA3 0.411 4.371 3.960 0.000 0.000 0.248 482 G C 0.165 175.063 174.900 -0.003 0.000 1.198 482 G CA 0.216 45.314 45.100 -0.003 0.000 0.865 482 G HN 0.407 nan 8.290 nan 0.000 0.534 483 E N -0.551 119.647 120.200 -0.003 0.000 2.472 483 E HA 0.140 4.490 4.350 0.000 0.000 0.196 483 E C 0.014 176.612 176.600 -0.004 0.000 1.033 483 E CA 0.442 56.840 56.400 -0.003 0.000 0.886 483 E CB 0.403 30.101 29.700 -0.003 0.000 0.944 483 E HN 0.302 nan 8.360 nan 0.000 0.492 484 D N 0.609 121.007 120.400 -0.004 0.000 2.795 484 D HA 0.232 4.872 4.640 0.000 0.000 0.335 484 D C -2.532 173.765 176.300 -0.005 0.000 1.262 484 D CA -2.362 51.635 54.000 -0.005 0.000 0.885 484 D CB 0.450 41.248 40.800 -0.004 0.000 1.047 484 D HN -0.052 nan 8.370 nan 0.000 0.500 485 P HA 0.027 nan 4.420 nan 0.000 0.264 485 P C -0.917 176.379 177.300 -0.007 0.000 1.183 485 P CA -0.072 63.024 63.100 -0.006 0.000 0.763 485 P CB 1.011 32.707 31.700 -0.007 0.000 0.807 486 V N 3.832 123.741 119.914 -0.008 0.000 2.760 486 V HA 0.483 4.603 4.120 0.000 0.000 0.309 486 V C -0.285 175.803 176.094 -0.010 0.000 1.077 486 V CA -0.657 61.638 62.300 -0.008 0.000 0.910 486 V CB 2.552 34.371 31.823 -0.007 0.000 1.008 486 V HN 0.175 nan 8.190 nan 0.000 0.424 487 V N 3.130 123.037 119.914 -0.011 0.000 2.638 487 V HA 0.555 4.675 4.120 0.000 0.000 0.306 487 V C -0.619 175.468 176.094 -0.012 0.000 1.052 487 V CA -0.485 61.807 62.300 -0.013 0.000 0.885 487 V CB 2.102 33.915 31.823 -0.017 0.000 0.999 487 V HN 0.974 nan 8.190 nan 0.000 0.424 488 E N 3.011 123.205 120.200 -0.011 0.000 2.234 488 E HA 0.669 5.019 4.350 0.000 0.000 0.266 488 E C -1.615 174.979 176.600 -0.009 0.000 0.877 488 E CA -0.630 55.765 56.400 -0.008 0.000 0.758 488 E CB 2.921 32.617 29.700 -0.007 0.000 1.170 488 E HN 0.418 nan 8.360 nan 0.000 0.415 489 V N 3.124 123.035 119.914 -0.005 0.000 2.540 489 V HA 0.484 4.604 4.120 0.000 0.000 0.302 489 V C -0.453 175.643 176.094 0.003 0.000 1.035 489 V CA -0.757 61.540 62.300 -0.005 0.000 0.873 489 V CB 1.779 33.602 31.823 -0.001 0.000 0.992 489 V HN 0.436 nan 8.190 nan 0.000 0.428 490 V N 4.234 124.146 119.914 -0.004 0.000 3.078 490 V HA 0.953 5.073 4.120 0.000 0.000 0.311 490 V C -0.379 175.713 176.094 -0.003 0.000 1.138 490 V CA 0.050 62.353 62.300 0.005 0.000 1.007 490 V CB 2.850 34.673 31.823 -0.001 0.000 1.045 490 V HN 1.123 nan 8.190 nan 0.000 0.432 491 S N 5.494 121.208 115.700 0.024 0.000 2.651 491 S HA 0.863 5.333 4.470 0.000 0.000 0.279 491 S C -1.279 173.349 174.600 0.047 0.000 1.148 491 S CA -1.053 57.162 58.200 0.025 0.000 0.837 491 S CB 2.472 65.737 63.200 0.108 0.000 1.138 491 S HN 0.775 nan 8.310 nan 0.000 0.478 492 R N -0.335 120.192 120.500 0.045 0.000 2.584 492 R HA 0.568 4.909 4.340 0.000 0.000 0.276 492 R C 0.488 176.830 176.300 0.070 0.000 1.046 492 R CA -0.017 56.110 56.100 0.045 0.000 0.906 492 R CB 1.111 31.416 30.300 0.007 0.000 1.215 492 R HN 1.682 nan 8.270 nan 0.000 0.449 493 G N 1.754 110.598 108.800 0.073 0.000 2.258 493 G HA2 -0.309 3.651 3.960 0.000 0.000 0.274 493 G HA3 -0.309 3.651 3.960 0.000 0.000 0.274 493 G C -0.379 174.617 174.900 0.159 0.000 1.021 493 G CA 0.680 45.827 45.100 0.077 0.000 0.798 493 G HN 0.405 nan 8.290 nan 0.000 0.507 494 F N 0.244 120.181 119.950 -0.021 0.000 2.450 494 F HA 0.657 5.184 4.527 0.000 0.000 0.332 494 F C 0.558 176.350 175.800 -0.015 0.000 1.093 494 F CA -1.784 56.205 58.000 -0.019 0.000 1.003 494 F CB 1.754 40.742 39.000 -0.019 0.000 1.151 494 F HN 0.031 nan 8.300 nan 0.000 0.474 495 V N 7.438 127.027 119.914 -0.541 0.000 2.617 495 V HA -0.073 4.047 4.120 0.000 0.000 0.304 495 V C 1.447 177.219 176.094 -0.536 0.000 1.040 495 V CA 0.097 62.101 62.300 -0.493 0.000 1.149 495 V CB 0.631 32.185 31.823 -0.448 0.000 0.914 495 V HN 0.744 nan 8.190 nan 0.000 0.487 496 K N 4.182 124.423 120.400 -0.266 0.000 2.089 496 K HA -0.238 4.082 4.320 0.000 0.000 0.210 496 K C 2.127 178.610 176.600 -0.195 0.000 1.048 496 K CA 1.815 57.995 56.287 -0.178 0.000 0.926 496 K CB -0.664 31.773 32.500 -0.105 0.000 0.714 496 K HN 0.849 nan 8.250 nan 0.000 0.448 497 A N 0.777 123.467 122.820 -0.217 0.000 1.908 497 A HA -0.128 4.192 4.320 0.000 0.000 0.218 497 A C 2.502 179.967 177.584 -0.199 0.000 1.181 497 A CA 2.299 54.232 52.037 -0.173 0.000 0.627 497 A CB -1.047 17.855 19.000 -0.162 0.000 0.818 497 A HN 0.426 nan 8.150 nan 0.000 0.445 498 G N -0.905 107.637 108.800 -0.429 0.000 2.403 498 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 498 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 498 G C 1.449 176.347 174.900 -0.004 0.000 1.154 498 G CA 0.987 45.852 45.100 -0.393 0.000 0.784 498 G HN 0.664 nan 8.290 nan 0.000 0.538 499 E N 0.249 120.375 120.200 -0.123 0.000 2.085 499 E HA -0.152 4.198 4.350 0.000 0.000 0.194 499 E C 2.465 179.119 176.600 0.089 0.000 0.994 499 E CA 0.643 57.111 56.400 0.113 0.000 0.801 499 E CB -0.064 29.664 29.700 0.046 0.000 0.743 499 E HN 0.272 nan 8.360 nan 0.000 0.453 500 R N -0.249 120.268 120.500 0.029 0.000 2.357 500 R HA 0.018 4.358 4.340 0.000 0.000 0.202 500 R C 1.418 177.765 176.300 0.079 0.000 1.047 500 R CA 0.455 56.578 56.100 0.038 0.000 1.034 500 R CB 0.100 30.405 30.300 0.008 0.000 0.875 500 R HN 0.264 nan 8.270 nan 0.000 0.473 501 L N -0.286 121.016 121.223 0.133 0.000 2.693 501 L HA 0.136 4.476 4.340 0.000 0.000 0.235 501 L C 1.095 178.095 176.870 0.217 0.000 1.127 501 L CA -0.071 54.899 54.840 0.217 0.000 0.914 501 L CB 0.128 42.370 42.059 0.304 0.000 1.193 501 L HN 0.184 nan 8.230 nan 0.000 0.502 502 L N -0.079 121.242 121.223 0.163 0.000 2.275 502 L HA -0.047 4.293 4.340 0.000 0.000 0.215 502 L C 2.535 179.438 176.870 0.054 0.000 1.119 502 L CA 1.190 56.099 54.840 0.116 0.000 0.790 502 L CB -0.736 41.386 42.059 0.104 0.000 0.919 502 L HN 0.349 nan 8.230 nan 0.000 0.443 503 G N 0.050 108.878 108.800 0.047 0.000 2.402 503 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 503 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 503 G C 1.476 176.364 174.900 -0.020 0.000 1.162 503 G CA 0.752 45.860 45.100 0.014 0.000 0.777 503 G HN 0.331 nan 8.290 nan 0.000 0.539 504 E N 0.345 120.531 120.200 -0.024 0.000 2.106 504 E HA -0.062 4.288 4.350 0.000 0.000 0.192 504 E C 2.526 178.983 176.600 -0.239 0.000 0.984 504 E CA 0.855 57.174 56.400 -0.136 0.000 0.806 504 E CB -0.359 29.255 29.700 -0.143 0.000 0.750 504 E HN 0.187 nan 8.360 nan 0.000 0.458 505 V N 1.063 120.889 119.914 -0.146 0.000 2.295 505 V HA -0.245 3.875 4.120 0.000 0.000 0.246 505 V C 2.646 178.680 176.094 -0.099 0.000 1.049 505 V CA 2.166 64.387 62.300 -0.132 0.000 1.024 505 V CB -0.649 31.174 31.823 0.001 0.000 0.648 505 V HN 0.330 nan 8.190 nan 0.000 0.447 506 R N 0.996 121.462 120.500 -0.057 0.000 2.096 506 R HA -0.185 4.155 4.340 0.000 0.000 0.240 506 R C 1.653 177.918 176.300 -0.057 0.000 1.139 506 R CA 1.347 57.420 56.100 -0.044 0.000 0.952 506 R CB -0.193 30.092 30.300 -0.025 0.000 0.854 506 R HN 0.691 nan 8.270 nan 0.000 0.436 510 L N 0.652 121.855 121.223 -0.033 0.000 2.013 510 L HA -0.226 4.114 4.340 0.000 0.000 0.212 510 L C 2.504 179.362 176.870 -0.021 0.000 1.073 510 L CA 2.444 57.270 54.840 -0.024 0.000 0.753 510 L CB -0.225 41.819 42.059 -0.026 0.000 0.890 510 L HN 0.747 nan 8.230 nan 0.000 0.432 511 E N -0.460 119.724 120.200 -0.027 0.000 2.085 511 E HA -0.266 4.085 4.350 0.000 0.000 0.194 511 E C 2.096 178.688 176.600 -0.013 0.000 0.994 511 E CA 1.247 57.634 56.400 -0.021 0.000 0.801 511 E CB 0.002 29.685 29.700 -0.029 0.000 0.743 511 E HN 0.533 nan 8.360 nan 0.000 0.453 512 A N 0.734 123.547 122.820 -0.012 0.000 1.898 512 A HA -0.144 4.176 4.320 0.000 0.000 0.216 512 A C 2.088 179.675 177.584 0.005 0.000 1.181 512 A CA 1.130 53.168 52.037 0.002 0.000 0.620 512 A CB -0.590 18.416 19.000 0.009 0.000 0.819 512 A HN 0.356 nan 8.150 nan 0.000 0.442 513 L N -0.319 120.903 121.223 -0.001 0.000 1.994 513 L HA -0.110 4.230 4.340 0.000 0.000 0.208 513 L C 2.177 179.046 176.870 -0.001 0.000 1.071 513 L CA 2.449 57.289 54.840 0.000 0.000 0.745 513 L CB -0.627 41.430 42.059 -0.004 0.000 0.892 513 L HN 0.232 nan 8.230 nan 0.000 0.431 514 K N -0.031 120.367 120.400 -0.004 0.000 2.063 514 K HA -0.177 4.143 4.320 0.000 0.000 0.208 514 K C 2.168 178.767 176.600 -0.002 0.000 1.048 514 K CA 1.574 57.858 56.287 -0.004 0.000 0.928 514 K CB -0.568 31.928 32.500 -0.007 0.000 0.713 514 K HN 0.435 nan 8.250 nan 0.000 0.442 515 N N 0.051 118.750 118.700 -0.001 0.000 2.188 515 N HA -0.122 4.618 4.740 0.000 0.000 0.184 515 N C 1.838 177.350 175.510 0.004 0.000 1.018 515 N CA 1.466 54.517 53.050 0.001 0.000 0.858 515 N CB -0.126 38.362 38.487 0.002 0.000 0.989 515 N HN 0.276 nan 8.380 nan 0.000 0.426 516 G N 0.914 109.718 108.800 0.007 0.000 2.418 516 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 516 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 516 G C 1.752 176.655 174.900 0.006 0.000 1.158 516 G CA 0.958 46.063 45.100 0.009 0.000 0.771 516 G HN 0.236 nan 8.290 nan 0.000 0.545 517 V N 0.706 120.622 119.914 0.003 0.000 2.295 517 V HA -0.179 3.942 4.120 0.000 0.000 0.246 517 V C 2.895 178.990 176.094 0.001 0.000 1.049 517 V CA 1.986 64.286 62.300 0.001 0.000 1.024 517 V CB -0.539 31.283 31.823 -0.000 0.000 0.648 517 V HN 0.305 nan 8.190 nan 0.000 0.447 518 R N -0.036 120.464 120.500 0.001 0.000 2.091 518 R HA -0.204 4.136 4.340 0.000 0.000 0.238 518 R C 2.202 178.502 176.300 0.001 0.000 1.136 518 R CA 1.689 57.789 56.100 0.000 0.000 0.959 518 R CB -0.289 30.011 30.300 -0.000 0.000 0.856 518 R HN 0.425 nan 8.270 nan 0.000 0.437 519 E N 0.409 120.610 120.200 0.003 0.000 2.482 519 E HA -0.022 4.328 4.350 0.000 0.000 0.196 519 E C -0.209 176.393 176.600 0.003 0.000 1.047 519 E CA 0.341 56.743 56.400 0.003 0.000 0.869 519 E CB 0.039 29.742 29.700 0.005 0.000 0.836 519 E HN 0.126 nan 8.360 nan 0.000 0.520 520 K N 0.394 120.796 120.400 0.003 0.000 3.125 520 K HA -0.223 4.097 4.320 0.000 0.000 0.268 520 K C -0.654 175.948 176.600 0.004 0.000 1.078 520 K CA 0.513 56.801 56.287 0.002 0.000 0.775 520 K CB -1.386 31.114 32.500 0.001 0.000 1.253 520 K HN 0.123 nan 8.250 nan 0.000 0.486 521 K N 0.581 120.985 120.400 0.006 0.000 2.154 521 K HA 0.255 4.575 4.320 0.000 0.000 0.264 521 K C -2.218 174.386 176.600 0.007 0.000 1.008 521 K CA -1.716 54.576 56.287 0.008 0.000 0.937 521 K CB 0.429 32.936 32.500 0.012 0.000 1.002 521 K HN -0.133 nan 8.250 nan 0.000 0.469 522 P HA -0.001 nan 4.420 nan 0.000 0.272 522 P C 0.476 177.780 177.300 0.008 0.000 1.230 522 P CA -0.407 62.697 63.100 0.006 0.000 0.788 522 P CB 0.454 32.158 31.700 0.006 0.000 0.949 523 L N 1.305 122.530 121.223 0.004 0.000 2.042 523 L HA -0.170 4.170 4.340 0.000 0.000 0.210 523 L C 2.156 179.030 176.870 0.005 0.000 1.076 523 L CA 1.826 56.668 54.840 0.003 0.000 0.749 523 L CB -1.399 40.659 42.059 -0.002 0.000 0.893 523 L HN 0.537 nan 8.230 nan 0.000 0.432 524 E N -0.986 119.217 120.200 0.003 0.000 2.153 524 E HA -0.212 4.138 4.350 0.000 0.000 0.194 524 E C 2.179 178.793 176.600 0.023 0.000 0.988 524 E CA 0.718 57.120 56.400 0.004 0.000 0.811 524 E CB 0.181 29.881 29.700 -0.000 0.000 0.746 524 E HN 0.267 nan 8.360 nan 0.000 0.466 525 R N 0.021 120.538 120.500 0.028 0.000 2.119 525 R HA -0.005 4.335 4.340 0.000 0.000 0.222 525 R C 2.271 178.604 176.300 0.055 0.000 1.088 525 R CA 0.632 56.759 56.100 0.045 0.000 0.984 525 R CB -0.351 29.968 30.300 0.032 0.000 0.884 525 R HN 0.360 nan 8.270 nan 0.000 0.447 526 I N 0.293 120.885 120.570 0.037 0.000 2.439 526 I HA -0.172 3.998 4.170 0.000 0.000 0.251 526 I C 2.750 178.895 176.117 0.046 0.000 1.139 526 I CA 0.736 62.058 61.300 0.037 0.000 1.438 526 I CB -0.241 37.771 38.000 0.020 0.000 1.085 526 I HN 0.101 nan 8.210 nan 0.000 0.427 527 R N 1.095 121.617 120.500 0.036 0.000 2.081 527 R HA -0.187 4.153 4.340 0.000 0.000 0.235 527 R C 1.750 178.091 176.300 0.068 0.000 1.131 527 R CA 1.849 57.966 56.100 0.028 0.000 0.960 527 R CB -0.113 30.180 30.300 -0.011 0.000 0.856 527 R HN 0.296 nan 8.270 nan 0.000 0.436 528 D N 0.734 121.199 120.400 0.109 0.000 2.097 528 D HA -0.140 4.500 4.640 0.000 0.000 0.197 528 D C 1.415 177.907 176.300 0.320 0.000 0.984 528 D CA 1.223 55.376 54.000 0.255 0.000 0.826 528 D CB -0.451 40.556 40.800 0.344 0.000 0.973 528 D HN 0.226 nan 8.370 nan 0.000 0.460 529 D N 0.126 120.643 120.400 0.195 0.000 2.221 529 D HA -0.093 4.547 4.640 0.000 0.000 0.204 529 D C 2.119 178.492 176.300 0.122 0.000 0.982 529 D CA 0.426 54.516 54.000 0.149 0.000 0.857 529 D CB -0.032 40.818 40.800 0.083 0.000 0.934 529 D HN 0.326 nan 8.370 nan 0.000 0.475 530 I N -0.923 119.710 120.570 0.105 0.000 2.364 530 I HA -0.180 3.990 4.170 0.000 0.000 0.241 530 I C 2.081 178.233 176.117 0.059 0.000 1.082 530 I CA 0.189 61.526 61.300 0.062 0.000 1.401 530 I CB -0.220 37.805 38.000 0.042 0.000 1.126 530 I HN -0.084 nan 8.210 nan 0.000 0.429 531 Y N 1.678 121.930 120.300 -0.080 0.000 1.977 531 Y HA -0.418 4.132 4.550 0.000 0.000 0.264 531 Y C 2.579 178.374 175.900 -0.174 0.000 1.167 531 Y CA 1.958 59.941 58.100 -0.195 0.000 1.102 531 Y CB -0.970 37.255 38.460 -0.391 0.000 0.948 531 Y HN 0.065 nan 8.280 nan 0.000 0.489 532 Y N -0.419 119.910 120.300 0.049 0.000 2.014 532 Y HA -0.254 4.296 4.550 0.000 0.000 0.272 532 Y C -0.093 175.765 175.900 -0.071 0.000 1.164 532 Y CA 2.405 60.482 58.100 -0.037 0.000 1.114 532 Y CB -2.403 36.107 38.460 0.083 0.000 0.961 532 Y HN 0.224 nan 8.280 nan 0.000 0.489 533 P HA -0.175 nan 4.420 nan 0.000 0.216 533 P C 1.886 179.223 177.300 0.062 0.000 1.153 533 P CA 1.897 65.049 63.100 0.086 0.000 0.858 533 P CB -0.043 31.695 31.700 0.063 0.000 0.789 534 V N 0.136 120.048 119.914 -0.002 0.000 2.343 534 V HA -0.247 3.873 4.120 0.000 0.000 0.247 534 V C 2.489 178.587 176.094 0.007 0.000 1.051 534 V CA 1.732 64.040 62.300 0.014 0.000 1.036 534 V CB -0.957 30.832 31.823 -0.056 0.000 0.654 534 V HN 0.153 nan 8.190 nan 0.000 0.451 535 K N 0.326 120.621 120.400 -0.175 0.000 2.026 535 K HA -0.257 4.063 4.320 0.000 0.000 0.208 535 K C 2.317 178.883 176.600 -0.058 0.000 1.048 535 K CA 1.984 58.138 56.287 -0.222 0.000 0.929 535 K CB -0.160 32.060 32.500 -0.466 0.000 0.713 535 K HN 0.377 nan 8.250 nan 0.000 0.439 536 K N 0.006 120.408 120.400 0.004 0.000 1.985 536 K HA -0.204 4.116 4.320 0.000 0.000 0.210 536 K C 2.091 178.729 176.600 0.064 0.000 1.047 536 K CA 1.761 58.075 56.287 0.045 0.000 0.932 536 K CB -0.409 32.136 32.500 0.076 0.000 0.716 536 K HN 0.134 nan 8.250 nan 0.000 0.439 537 F N 1.946 121.886 119.950 -0.016 0.000 2.063 537 F HA -0.282 4.245 4.527 0.000 0.000 0.298 537 F C 1.730 177.536 175.800 0.010 0.000 1.109 537 F CA 1.765 59.764 58.000 -0.003 0.000 1.212 537 F CB -0.436 38.561 39.000 -0.005 0.000 0.973 537 F HN 0.036 nan 8.300 nan 0.000 0.480 538 L N 0.082 121.223 121.223 -0.137 0.000 2.046 538 L HA -0.227 4.113 4.340 0.000 0.000 0.208 538 L C 2.631 179.414 176.870 -0.144 0.000 1.077 538 L CA 1.928 56.652 54.840 -0.194 0.000 0.747 538 L CB -0.752 41.342 42.059 0.058 0.000 0.896 538 L HN 0.207 nan 8.230 nan 0.000 0.432 539 K N 0.189 120.540 120.400 -0.081 0.000 2.103 539 K HA -0.175 4.145 4.320 0.000 0.000 0.204 539 K C 2.234 178.784 176.600 -0.085 0.000 1.052 539 K CA 0.849 57.107 56.287 -0.049 0.000 0.945 539 K CB 0.102 32.591 32.500 -0.019 0.000 0.722 539 K HN -0.055 nan 8.250 nan 0.000 0.443 540 K N 0.319 120.649 120.400 -0.118 0.000 2.362 540 K HA -0.051 4.269 4.320 0.000 0.000 0.200 540 K C 1.019 177.517 176.600 -0.171 0.000 1.046 540 K CA 1.150 57.368 56.287 -0.114 0.000 0.952 540 K CB 0.220 32.667 32.500 -0.088 0.000 0.753 540 K HN 0.261 nan 8.250 nan 0.000 0.466 541 A N -0.379 122.280 122.820 -0.269 0.000 2.469 541 A HA 0.075 4.395 4.320 0.000 0.000 0.245 541 A C 1.274 178.749 177.584 -0.182 0.000 1.221 541 A CA 0.653 52.521 52.037 -0.281 0.000 0.946 541 A CB 0.338 19.013 19.000 -0.541 0.000 1.049 541 A HN 0.373 nan 8.150 nan 0.000 0.529 542 T N -6.819 107.658 114.554 -0.128 0.000 3.073 542 T HA 0.391 4.741 4.350 0.000 0.000 0.264 542 T C 1.435 176.109 174.700 -0.044 0.000 0.893 542 T CA 1.147 63.198 62.100 -0.081 0.000 0.863 542 T CB 0.010 68.846 68.868 -0.053 0.000 1.247 542 T HN 1.712 nan 8.240 nan 0.000 0.546 543 G N 2.394 111.174 108.800 -0.034 0.000 2.162 543 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 543 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 543 G C -0.035 174.875 174.900 0.017 0.000 0.976 543 G CA 0.105 45.197 45.100 -0.013 0.000 0.655 543 G HN 0.717 nan 8.290 nan 0.000 0.533 544 R N 0.260 120.790 120.500 0.050 0.000 2.732 544 R HA 0.605 4.945 4.340 0.000 0.000 0.278 544 R C -1.076 175.290 176.300 0.110 0.000 0.976 544 R CA -1.175 54.987 56.100 0.103 0.000 0.963 544 R CB 0.979 31.386 30.300 0.179 0.000 1.150 544 R HN 0.063 nan 8.270 nan 0.000 0.478 545 D N 2.818 123.288 120.400 0.116 0.000 2.683 545 D HA 0.228 4.868 4.640 0.000 0.000 0.309 545 D C -2.000 174.402 176.300 0.171 0.000 1.238 545 D CA -1.351 52.722 54.000 0.122 0.000 0.936 545 D CB 0.954 41.826 40.800 0.120 0.000 1.001 545 D HN 0.203 nan 8.370 nan 0.000 0.505 549 L N 7.231 128.454 121.223 0.000 0.000 2.288 549 L HA 0.454 4.794 4.340 0.000 0.000 0.283 549 L C -2.436 174.429 176.870 -0.009 0.000 1.072 549 L CA -1.465 53.365 54.840 -0.016 0.000 0.862 549 L CB 0.699 42.731 42.059 -0.045 0.000 1.245 549 L HN 0.161 nan 8.230 nan 0.000 0.432 550 P HA 0.209 nan 4.420 nan 0.000 0.293 550 P C -0.750 176.538 177.300 -0.019 0.000 1.313 550 P CA -0.301 62.802 63.100 0.004 0.000 0.787 550 P CB 1.580 33.302 31.700 0.036 0.000 0.910 551 V N 5.202 125.106 119.914 -0.018 0.000 2.334 551 V HA 0.269 4.389 4.120 0.000 0.000 0.281 551 V C 0.059 176.144 176.094 -0.014 0.000 1.016 551 V CA -0.643 61.645 62.300 -0.020 0.000 0.832 551 V CB 1.814 33.624 31.823 -0.022 0.000 0.999 551 V HN 0.229 nan 8.190 nan 0.000 0.439 552 V N 6.841 126.747 119.914 -0.013 0.000 2.370 552 V HA 0.546 4.666 4.120 0.000 0.000 0.283 552 V C -0.136 175.953 176.094 -0.009 0.000 1.023 552 V CA -0.347 61.947 62.300 -0.009 0.000 0.857 552 V CB 1.675 33.496 31.823 -0.004 0.000 0.985 552 V HN 0.677 nan 8.190 nan 0.000 0.443 553 I N 3.331 123.896 120.570 -0.008 0.000 2.498 553 I HA 0.401 4.571 4.170 0.000 0.000 0.290 553 I C 0.101 176.214 176.117 -0.006 0.000 1.032 553 I CA -0.564 60.731 61.300 -0.008 0.000 1.073 553 I CB 2.348 40.343 38.000 -0.009 0.000 1.251 553 I HN 0.623 nan 8.210 nan 0.000 0.426 554 E N 4.857 125.054 120.200 -0.006 0.000 2.217 554 E HA 0.515 4.865 4.350 0.000 0.000 0.279 554 E C -0.083 176.514 176.600 -0.005 0.000 1.068 554 E CA 0.055 56.452 56.400 -0.005 0.000 0.882 554 E CB 0.736 30.433 29.700 -0.004 0.000 1.039 554 E HN 0.869 nan 8.360 nan 0.000 0.418 555 G N 0.000 108.797 108.800 -0.005 0.000 5.446 555 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 555 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 555 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 555 G HN 0.000 nan 8.290 nan 0.000 0.925